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Exploring and Designing Potential Inhibitors of SIRT2 in Natural Products by Artificial Intelligence (AI) and Molecular Dynamics Methods Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-03-15 Yangyang Ni, Juxia Bai, Yuqi Zhang, Haoran Qiao, Liqun Liang, Junfeng Wan, Yanyan Zhu, Haijing Cao, Huiyu Li, Qingjie Zhao
Background:: The histone deacetylase family of proteins, which includes the sirtuins, participates in a wide range of cellular processes, and is intimately involved in neurodegenerative illnesses. The research on sirtuins has garnered a lot of interest. However, there are currently no effective therapeutic drugs. Methods:: In order to explore the potential inhibitors of SIRTs, we first screened four
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Fluconazole Microemulsions: Preparation, Statistical Optimization by Two-Level Factorial Design, and Physicochemical Evaluation Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-03-12 Payam Khazaeli, Abbas Pardakhty, Gholamreza Dehghannoudeh, Sina Safizade, Marzieh Sajadi Bami, Mandana Ohadi
Background:: Candida albicans is the yeast that causes the fungal infection known as candidiasis. One of the standard methods for treating candida is the application of fluconazole. The low solubility of fluconazole in aqueous media is a big problem in the use of this agent. Novel drug delivery systems, such as microemulsions, could be applied to solve this problem. The main aim of this study was to
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Anti-Tumor Activity of Indole: A Review Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-03-11 Momen R.F. Mohamed, Mai E. Shoman, Taha F. S. Ali, Gamal El-Din A. Abuo-Rahma
: Generally, heterocyclic compounds are included in a large class of pharmacologically active compounds. The indole scaffold in this category is widely distributed in nature and present in many active compounds, especially anti-cancer agents. Due to its unique physicochemical and biological properties, the indole platform has been considered a favorable scaffold in anti-cancer drug design and development
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Design and Synthesis of Novel Anti-proliferative Formononetin Derivatives Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-03-05 Zeping Luo, Liwei Pan, XiuJu Yin, Hailin Chen
aims: aimed to synthesize and evaluate the potential antineoplastic activity of eight newly synthesized FMN derivatives background: Formononetin (FMN) is an isoflavone component of the natural product Astragalus membranaceus. Its well-documented anticancer activity led to the synthesis of new derivatives. objective: This study aimed to synthesize and evaluate the potential antineoplastic activity of
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P-glycoproteins in the Pathology and Treatment of Alzheimer's Disease Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-03-01 Raghad H. Aljohani, Nouf F. Alruwali, Shorooq M. Alrashedi, Somaya M. Yousef, Shahad T. Alobaidan, Nehal M. Elsherbiny, Hebatallah H. Atteia
: Alzheimer's disease (AD), a central cause of dementia, is characterized by the accumulation of amyloid β- peptide (Aβ) peptides in the brain. P-glycoprotein (P-gp), a highly expressed protein in the BBB, plays a fundamental role in transporting Aβ from the brain to the blood and protecting the blood-brain barrier (BBB). The dysfunction or decreased abundance of this transporting protein is associated
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Predicting the Pharmacological Targets of Astragalus membranaceus against Hypertensive Nephropathy Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-03-01 Ningxin Zhang, Chen Guan, Lingyu Xu, Zengying Liu, Chenyu Li, Quandong Bu, Xuefei Shen, Yan Xu
Objective: Hypertension is one of the main causes of chronic kidney disease. Astragalus membranaceus (AM), an important traditional Chinese medicine for treating hypertensive nephropathy, has a complex composition that makes it challenging to explore its mechanism of action and limits its clinical application. This study aims to investigate the underlying mechanism of AM in treating hypertensive nephropathy
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Development of Potential Antidiabetic Agents Using 2D and 3D QSAR, Molecular Docking and ADME Properties In-silico Studies of α-Amylase Inhibitors Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-02-27 Kalusing S. Padvi, Aniket P. Sarkate, Shashikant V. Bhandari, Mahadevi V. Kendre
Background: A series of 2-arylbenzimidazole derivatives were designed and developed as antidiabetic drugs using 2D and 3D QSAR, molecular docking and ADME studies. background: A series of 2-arylbenzimidazole derivatives were designed and developed as antidiabetic drugs using 2D and 3D QSAR, molecular docking and ADME studies. Methods: All molecular modeling studies were performed using Molecular Design
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Do Anticancer Medicinal Compounds have DNMT1 Regulating Activity: An In silico Investigation Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-02-12 Fahad Hassan Shah, Song Ja Kim
Background:: DNA methyltransferases (DNMTs) are a group of epigenetic enzymes implicated in regulating gene expression in actively dividing cells. Among these enzymes, DNMT1 plays a leading role in causing increased DNA methylation of tumor suppressors and other genes in cancer cells. This methylation event disrupts the cell cycle regulating genes, allowing an uninterrupted proliferation of cancer
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In silico Structure-based Screening of Potential Anticancer Bioactive Natural Constituents from African Natural Products Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-02-07 Khairedine Kraim, Atidel Boudjedir, Youcef Saihi, Fatima Zohra Oueld Chikh, Yassira Slatnia, Fouad Ferkous
Introduction: Inhibitors of topoisomerases, essential regulators of cancer development, are promising as cancer treatments. These enzymes regulate DNA topology and eliminate topological constraints during various biological processes, including replication, transcription, and recombination. Nature has continually offered scientists pathways to explore the development of new drugs. Indeed, since ancient
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Computational Insights on Migraine and Anxiety in Association with BDNF Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-02-06 Sakthi Sasikala Sundaravel, Beena Briget Kuriakose, Sakeena Mushfiq, Karthikeyan Muthusamy
Background:: Migraine is an unusual piercing headache on one side of the head. It is due to the dysregulation of epigenetic factors associated with the brain. Migraine affects about one percent of the general population. Despite the recent implementation of worldwide diagnostic criteria for migraine, this disorder remains relatively unknown and is frequently underdiagnosed. Migrainous conditions are
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Essential Structural Profile of Novel Adenosine Derivatives as Antiplatelet Aggregation Inhibitors based on 3D-QSAR Analysis Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-02-02 Shunlai Li, Pengyu Zheng, Yajing Ren, Hongguang Du
Aims: In this research, 3D-QSAR evaluation on a set of fresh purinoid compounds that we produced was conducted. This analysis aims to illustrate the correlation between the structure of purine and its ability to prevent platelet aggregation. Our findings could pave the way to discovering novel antithrombotic medications. background: Cardiovascular disease caused by platelet aggregation is a serious
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A Comprehensive Review of the Advancement in Omic Technologies in the Field of Drug Discovery and Development Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-02-02 Mridula Chauhan, Shivansh Kumar, Arpon Biswas, Mukesh Kumar, Sarvesh Kumar Verma, Anjali Mishra, Vaishali Singh, Amol Chhatrapati Bisen, Sristi Agrawal, Abhijit Deb Choudhury, Ramkrishna Rayiti, Rabi Sankar Bhatta
: Discovering new drugs is time-consuming and expensive and involves many different tools from various domains. Numerous omic technologies, such as genomics, transcriptomics, proteomics, and metabolomics, have been created to speed up the process. Leveraging genetic and genomic insights, these methodologies play a pivotal role. Genetic insights aid in target identification, prioritization, and the
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Computational and In vitro Elucidation of Indolenine-barbituric Acid Zwitterions as Potential Chemotherapeutical Agents Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-02-02 Kang Kit Ong, Abdul Qaiyum Ramle, Min Phin Ng, Siew Huah Lim, Kae Shin Sim, Chun Hoe Tan
Introduction: The continuous pursuit of novel chemotherapeutical agents with improved efficacy and reduced adverse effects remains a critical area of research despite advancements in chemotherapy. We have previously synthesized indolenine and barbituric acid zwitterion scaffolds 1–10 sustainably; however, their precise chemotherapeutical properties are still lacking. Methods: In this present work,
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QSAR Analysis and Molecular Docking Studies of Aryl Sulfonamide Derivatives as Mcl-1 Inhibitors and the Influence of Structure and Chirality on the Inhibitory Activity Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-02-01 Jia Chen, Yang Ma, Jian-Wei Zou, Sheng Hu, Meilan Huang, Guixiang Hu
Background:: Mcl-1 is a kind of antiapoptotic protein and its overexpression is closely related to the occurrence of cancer. Aryl sulfonamide derivatives are expected to become new anticancer agents due to their high inhibitory activity on the Mcl-1 protein. Objective:: The study aimed to establish the QSAR model with good prediction ability and elaborate the influence of structure and chirality on
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Therapeutic Voyage of Graphene-based Biosensor Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-02-01 Rama Sharma
: The study of carbon-based materials and nanoparticles is currently an exciting field of study in the domain of material science. One of the most prominent of these materials is graphene, along with its related components graphene oxide and reduced graphene oxide. A single-layer, twodimensional nanomaterial called graphene (GN) is employed in many different industries, such as electronics and biology
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Efficacy of Ginger, Cardamom, Purslane, Saffron and Cinnamon Consumption on Lipid Profile, Glycemic Control, Blood Pressure and Markers of Anthropometric and Inflammation in Metabolic Syndrome Patients: A Systematic Review and Network Meta-Analysis Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-01-29 Sajjad Salimi, Zahra Asgari, Tahereh Sadat Mousavi, Seyed Amir Karimi, Arezoo Hamidi, Shayan Mostafaei, Pardis Mohammadi Pour, Mohammad Hosein Farzaei
Background:: Metabolic syndrome (MetS), also known as syndrome X or insulin resistance, is a complex disorder characterized by multiple risk factors. It is caused by insulin resistance, which is accompanied by abnormal accumulation and dysfunction of adipose tissue. Introduction:: Recently, several studies have evaluated the efficacy of herbs on MetS. The purpose of this meta-analysis is the comprehensive
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In silico Exploration of the Therapeutic Potential of Alkaloids as Anti-infective Agents Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-01-25 Nidhi Rani, Randhir Singh, Praveen Kumar, Aditiya Walia
Background: Alkaloids are important phytoconstituents obtained from various plant sources. Methods: The main objective of the study was to evaluate the anti-infective potential of alkaloids against 14α-demethylase, transpeptidase, and omicron spike protein using molecular docking studies. The potential constituents were identified and an ADMET study was performed. Results: The study concluded that
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Crocin Potentiates Anti-tumor Properties of 5-FU by Regulating Cell Proliferation and Tumor Necrosis in Breast Cancer Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-01-24 Nastaran Rezaei, Abdulridha Mohammed Al-Asady, Milad Hashemzehi, Maryam Moradi Binabaj, Farzad Rahmani, Amir Avan, Moein Eskandari, Mohammad Jalili-Nik, Fereshteh Asgharzadeh, Seyedeh Elnaz Nazari, Mikhail Ryzhikov, Majid Khazaei, Seyed Mahdi Hassanian
Introduction:: Breast cancer is one of the most prevalent malignancies among women around the world. Crocus sativus, a natural food coloring and flavoring, has potent anti-tumor properties. The aim of the current study was to investigate the therapeutic potential of crocin, the main pharmacological active component of saffron, either alone or in combination with the standard chemotherapeutic treatment
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Unifying Theory and Experiments: Multi-Target Pharmacology of Dajihan Pill Against Hyperlipidemia Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-01-21 Ning Li, Canfeng Bian, Ya Gao, Lingfei Liu, Qin Hu, Lixia Xiao, Tianzhu Guan
Background: The increasing incidence of hyperlipidemia (HLP) is attributed to the imbalance in redox homeostasis, aberrant lipid metabolism, and the excessive intake of empty calories. Dajihan Pill (DJHP) is a Traditional Chinese Medicine (TCM) formula composed of Zingiberis Rhizoma (ZR), Piperis Longi Fructus (PLF), Alpiniae Officinarum Rhizome (AOR), and Cinnamomi Cortex (CC) in a ratio of 3:2:3:2
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Synthesis of Some Novel 4-bromobenzoic Acid Clubbed Hydrazone Schiff Base Derivatives as Potent α-amylase Inhibitors: In vitro and In silico Studies Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-01-12 Momin Khan, Faima Alam, Aftab Alam, Abdul Wadood, Sulaiman Shams, Mehboob Ali, Sana Shah, Abullah F. AlAsmari, Metab Alharbi, Fawaz Alasmari
Aims:: Synthesis of novel 4-bromobenzoic acid-based hydrazone-Schiff base derivatives and to screen them for their α-amylase inhibitory activity. Objective:: The biological activities of hydrazone-Schiff base compounds encouraged us to evaluate the synthesized derivatives (4-32) for in-vitro inhibition activity against the α-amylase enzyme. Methods:: In current research work twenty-nine Schiff base
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3D and 2D-QSAR Studies on Natural Flavonoids for Nitric Oxide Production Inhibitory Activity Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-01-11 Chunqiang Wang, Yuzhu Fan, Minfan Pei, Chaoqun Yan, Taigang Liang
Background: Nitric oxide (NO), an important second messenger molecule, regulates numerous physiological responses, while excessive NO generates negative effects on the circulatory, nervous and immune systems. Recently, some natural flavonoids were reported to possess the capability of inhibiting LPS-induced NO production. To fully understand the nature of their own NO inhibitory activity, it is necessary
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Discovery of the Aminated Quinoxalines as Potential Active Molecules Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-01-11 Sedef Bener, Nilüfer Bayrak, Emel Mataracı-Kara, Mahmut Yıldız, Belgin Sever, Halilibrahim Çiftçi, Amaç Fatih Tuyun
Background: In recent years, as the biological activity of the quinoxaline skeleton has been revealed in numerous studies, interest in synthesizing new prototype molecules for the treatment of many chronic diseases, especially cancer, has increased. Methods: The desired alkoxy substituted aminoquinoxalines (AQNX1-9) were synthesized by the reaction of QNX and alkoxy substituted aryl amines such as
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Identification of Novel CDK 4/6 Inhibitors by High-throughput Virtual Screening Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-01-09 Abhijit Debnath, Rupa Mazumder
Background:: CDK4/6 plays a crucial role in regulating cell proliferation, and inhibiting this kinase can effectively prevent the initiation of cell growth and division. However, current FDAapproved CDK4/6 inhibitors have limitations such as poor bioavailability, adverse effects, high cost, and limited accessibility. Thus, this research aimed to discover novel CDK4/6 inhibitors to overcome the challenges
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In silico Investigation of the Pro-apoptotic Potential of Syringic Acid Analog Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-01-08 Hossein Hosseini, Reza Rajaie Khorasani, Sepideh Ketabi, Farrokh Roya Nikmaram
Background: Conformational changes in BAX are associated with the activation of its pro-apoptotic potential. Previously, small molecule BAX antagonists have been shown to bring about apoptosis by inducing conformational changes in BAX by direct binding to the serine 184 site of BAX. Methods: In this article, we have proposed that syringic acid analog SA14 can incur apoptosis by directly binding to
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In-silico Binding, Stability, Pharmacokinetics, and Toxicity Studies on Natural (-)-ambrox Metabolites as Binding Ligands to Luminal B and Triple- Negative/basal-like Proteins for Breast Cancer Therapy Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-01-05 Abdullah Haikal, Neelaveni Thangavel, Mohammed Albratty, Asim Najmi, Hassan Ahmed Al Hazmi, Durgaramani Sivadasan, Gulrana Khuwaja, Israa M. Shamkh
Background:: Breast cancer is the most prevalent malignant tumour in women of all races and is the second largest cause of cancer-related death in the majority of races. Based on the pattern of gene expression, five intrinsic or molecular classifications for breast tumours are frequently used. Our research, which is presently being utilized to treat breast cancer and has the potential to significantly
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Exploring the Molecular Mechanisms of Astragalus Membranaceus in Treating Pre-eclampsia Using Network Pharmacology and Molecular Docking Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2024-01-05 Jing Zhong, Liubing Lan
Background: Pre-eclampsia (PE) is a pregnancy-related complication that has a global prevalence of 3-5% among pregnant women. Objective: The objective of this study is to examine the molecular mechanism underlying the therapeutic effects of Astragalus membranaceus (AE) in the treatment of PE through the application of network pharmacology and molecular docking. Methods: The databases, including TCMSP
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Anti-inflammatory Effect of Novel 2-Phenylphthalazin-2-ium Bromides on LPS-induced RAW264.7 Cells and their Mechanism Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-12-12 Fangjun Cao, Jian Shen, Hui Zhang, Lu Wang
aims: On this foundation, in this work, we further investigate the therapeutic effects of 2-phenylphthalazin-2-ium bromides on the macrophage-mediated LPS-mediated inflammatory response as well as underlining its molecular mechanisms. background: Quaternary benzo[c]phenanthridine alkaloids (QBAs) have extensively been studied in functions for growth promotion effect and the immune function of the body
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Short-term Administration of Naringin Improves Renal Function in Renal Ischemia-reperfusion by Increasing Aquaporin-1 and Aquaporin-2 Levels Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-29 Zubeyde Demir, Gozde Acar, Dervis Dasdelen, Rasim Mogulkoc, Abdulkerim Kasim Baltaci
Background:: Since renal ischemia-reperfusion (I/R) can lead to a serious health problem, aquaporins have important roles in preventing negative changes in electrolyte-water balance. This study aimed to determine the effect of naringin treatment on renal function and AQP1 and AQP2 levels in the kidney cortex and medulla tissues in experimental renal I/R in rats. Method and Material: The study was carried
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Prediction and Validation of Proline-containing Tripeptides with Angiotensin I-converting Enzyme Inhibitory Activity Using Machine Learning Models Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-29 T. Hatakenaka, Y. Fujimoto, K. Okamoto, T. Kato
Background: Numerous inhibitory peptides against angiotensin I-converting enzyme, a target for hypertension treatment, have been found in previous studies. Recently, machine learning screening has been employed to predict unidentified inhibitory peptides using a database of known inhibitory peptides and descriptor data from docking simulations. Objective: The aim of this study is to focus on angiotensin
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Bioactivity-guided Separation of Antinociceptive and Antioxidant Subfractions from Alkaline Chloroform Fraction of Fenugreek Seeds (Trigonella foenum-graecum L.) in an Animal Model Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-22 Amir Asadi, Ali Mandegary, Mostafa Pournamdari, Mahboobe Abbasi, Neda Mohamadi, Fariba Sharififar
Background: Antinociceptive effect of fenugreek seeds (Trigonella foenum-graecum L.) has been reported in different animal models in response to various chemical or thermal stimuli. In a recent study, alkaline chloroform fraction (AKC) of this plant has exhibited the greatest analgesic effect. Objective: In the present study, to isolate the active component(s) from the plant, the subfractions resulting
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Bioinformatics-based Analysis of the Variability of MPOX Virus Proteins Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-10 Carlos Polanco, Alberto Huberman, Enrique Hernandez Lemus, Vladimir N. Uversky, Martha Rios Castro, Mireya Martinez Garcia, Gilberto Vargas-Alarcon, Thomas Buhse, Claudia Pimentel Hernández, Cecilia Zazueta, Francisco J. Roldan Gomez, Erika Jeannette López Oliva
Background:: Previously restricted to remote areas of Central and Western Africa, the MPOX virus-based disease, also known as monkeypox, has now spread to more than 90 countries and has become endemic. As a consequence, the MPOX virus has become a global public health concern. Objective:: The objective of this study was to conduct a computational-multiparametric study (at the genomic and proteomic
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Hepatoprotective Effects of Rheum turkestanicum Janisch on High-fat Diet-induced Non-alcoholic Fatty Liver Disease in Mice Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-10 Mohammad Reza Mahdinezhad, Farshad Mirzavi, Sara Hooshmand, Shirin Taraz Jamshidi, Ahmad Ghorbani, Mohammad Soukhtanloo
Background:: Consumption of a high-fat diet (HFD) is one of the main causes of nonalcoholic fatty liver disease (NAFLD), which is increasing due to lifestyle changes and is still an important global health issue. Despite the efforts, there is still no common treatment for this disease. Studies have shown that the root of Rheum turkestanicum Janisch has a hypolipidemic effect and a significant antioxidant
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A Concise Review of Synthetic Strategy, Mechanism of Action, and SAR Studies of Phthalazine Derivatives as Anticancer Agent Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-06 Girish Chandra Arya, Rajiv Sharma, Shefali Mehla
Background: Colorectal cancer is the third foremost cause of death in women and men. Globally, about 1.94 million colon cancer cases were diagnosed and around 0.93 million patients died in the previous year. Introduction: Several drugs have been permitted by the Food And Drug Administration (FDA) for the treatment of colorectal cancer. The main difficulties of current drugs are the expansion of resistance
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In-silico Docking and Dynamics Simulation Analysis of Peroxisome Proliferator-Activated Receptor-Gamma and β-Carotene Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-06 Divya Jindal, Parasuraman Aiya Subramani, Kalpana Panati, Praveen Kumar Pasala, Rajeswara Reddy Saddala, Venkata Ramireddy Narala
Background:: Peroxisome proliferator-activated receptor-gamma (PPAR-γ) plays a crucial role in regulating lipid and glucose metabolism, cancer, and inflammation, making it an attractive target for drug development. Meanwhile, β-Carotene, known for its antioxidant, anticancer and antiinflammatory properties, holds promise for modulating PPAR-γ activity. Understanding their interaction is crucial. Objective::
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Highly Efficient and One-pot New Betti Bases: PEG-400 and Al2O3 Mediated Synthesis, Optimizations, and Cytotoxic Studies Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-06 khushal kapadiya, Reshmabanu Piludiya
Background:: Multicomponent reactions (MCRs) have proven as one of the best alternatives to minimize several environmental consequences, mainly the use of hazardous chemicals, byproducts, and severe production processes. Literature reveals that MCRs with PEG-400 and metal oxide-based greener media provide a new and useful strategy for the construction of biologically potent organic systems. Objective::
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Integrating Network Pharmacology and Transcriptomic Strategies to Explore the Pharmacological Mechanism of Paeoniflorin Exerts Antidepressant Effects Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-06 Lili Su, Zixian Wang, Pengli Guo, Zhongmei He, Jianming Li, Yan Zhao, Ying Zong, Weijia Chen, Rui Du
Background:: Paeoniflorin has been proven to have neuroprotective and antidepressant effects in several studies. However, there is currently no comprehensive elaboration of its antidepressant effects through network pharmacology combined with transcriptomics analysis. The purpose of this study is to explore the potential mechanisms by which paeoniflorin exerts its antidepressant effects using network
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Bioactive Natural Leads and Traditional Herbal Plants in the Management of Inflammatory Bowel Diseases: A Brief Review Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-03 Sonia Chauhan, Sakshi Sharma, Rupa Mazumder, Nidhi Sharma
Background: Inflammatory bowel disease is a chronic relapsing disorder that causes chronic inflammation and ulcers in the GIT. Depending upon the location, ulcerative colitis and Crohn's disease come under IBD. The exact etiology of IBD is still unknown. Over 8 lakhs of people were affected by inflammatory disease yearly, and the death rate increased daily. Depending upon the severity of the disease
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The Synergistic Effect of Curcumin and Piperine Nanoparticles on Methamphetamine-induced Neurotoxicity, Oxidative Stress, and Memory Impairments in Mice Brain Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-01 Pedram Ebrahimnejad, Hamed Ghazvini, Parisa Hasanjani, Parisa Saberi-Hasanabadi, Javad Akhtari, Hamidreza Mohammadi
Background: Methamphetamine (METH) is a highly addictive neural stimulant that severely affects the CNS and can induce oxidative damage. Piperine and curcumin are active constituents that have numerous properties, including antioxidant, anti-inflammatory, and neuroprotective Objective: In this study, the synergistic effect of piperine and curcumin nanoparticles was investigated on the acute doses of
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An Emerging Class of Antimicrobial Heterocycles Derived from Natural Sources Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-11-01 Benu Chaudhary, Babita Patial, Rajiv Sharma, Anshul Chawla
: An energetic desire to reduce the undesirable effects brought on by synthetic heterocyclic substances and to combat antimicrobial resistance has led to an increase in curiosity in using natural antimicrobial agents derived from plants, such as phenolics, catechol, pyrogallol, essential oils, Lchicoric acid, caffeic acid, catechins, coumarin, proanthocyanidins, 4-thiazolidinone, and alkaloids. The
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Vinpocetine Exerts Neuroprotective Effects via Downregulating α-Syn in Rotenone-induced Cellular Models of Parkinson’s Disease Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-31 Meng Ji, Ji-hua Xu, He-yin Mi, Peng Jiang, Yue Li
Objective: Vinpocetine (Vinp), a derivative of alkaloid vincristine with anti-inflammatory and antioxidant effects, has been shown to have neuroprotective effects in Parkinson's disease (PD). Its role and mechanisms, however, are not fully understood. Therefore, the aim of this study was to investigate the effects and possible mechanisms of Vinp on PD cells. Methods: SH-SY5Y cells were treated with
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Design, Synthesis, and Biological Evaluation of Some Novel Retinoid Derivatives Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-26 Dilan Konyar, Egemen Foto, Fatma Zilifdar Foto, Mehmet Erdem Buyukbingol
Background:: As cancer stands as a significant global health concern, many heterocyclic compounds that are more effective in cancer cells than healthy cells are being investigated for their selective anticancer potentials. One such compound is fenretinide, a synthetic derivative of retinoic acid that has a broad spectrum of cytotoxic activity against primary tumor cells, cell lines, and/or xenografts
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Synthesis and Anticancer Activity of Oral Pt(IV) Prodrugs Containing α-furancarboxylate as an Axial Ligand Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-26 Anli Gao, Peng Zhou, Juan Yu, Min Luo, Jing Jiang, Ling Zhang, Weiping Liu, Chen Qing
Background:: The clinical applications of platinum-based anticancer drugs are largely compromised by side effects and drug resistance. Therefore, novel platinum-based anticancer drugs with improved injected or oral therapeutic index and low resistance need to be developed. background: The clinical applications of platinum-based anticancer drugs are largely compromised by side effects anddrug resistance
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3D-QSAR and Molecular Docking Studies of Pyrimidine-based EGFR Inhibitors Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-23 Hui Gao, Hong Liu, Jingxuan Hou, Qingshan Gu, Meiqi Shi, Qingkun Wu, Lu Zheng
: Epidermal growth factor tyrosine kinase receptor (EGFR) is expressed in a variety of tumors and has become a new target for anti-cancer drugs. In recent years, small molecule inhibitors targeting EGFR have been reported extensively. In this study, the structure–activity relationship of 119 pyrimidine EGFR inhibitors were studied based on comparative field analysis (CoMFA) and comparative molecular
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Uncovering the Biological Applications of Cinnamic Acid Derivatives: A Patent Review Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-23 Ricardo Silva Porto, Viviane Amaral Porto
Background: Cinnamic acid, derived from Cinnamomum cassia, is a natural compound known for its wide-ranging therapeutic properties and minimal toxicity. Extensive research has demonstrated the diverse biological activities displayed by cinnamic acid derivatives, encompassing their potential as agents against cancer, diabetes, microbial infections, tuberculosis, malaria, and more. Objective: This review
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Chemical Composition, In Vitro and In silico Evaluation of Essential Oil Extracted from Mentha Piperita L. for Lung Cancer Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-23 Bhim Singh, Amit Kumar, Kumari Sunita Prajapati, Shivam Patel, Shashank Kumar, Vikas Jaitak
Background: Mentha piperita, a naturally occurring herb, is utilized in medicinal formulations. It possesses abundant bioactive elements, including flavonoids and phenolic acid compounds,that exhibit various properties such as antioxidants, anti-inflammatory and anti-cancer. Objective: In the present study, chemical constituents of essential oil extracted from Mentha piperita were analyzed and identified
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Bioinformatics Insights on the Physicochemical Properties of Hepatitis Virus Envelope Glycoproteins Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-19 Carlos Polanco, Alberto Huberman, Vladimir N. Uversky, Enrique Hernández-Lemus E, Mireya Martínez-Garcia, Martha Rios Castro, Claudia Pimentel Hernández, Thomas Buhse, Gilberto Vargas-Alarcon, Francisco J. Roldan Gomez, Erika Jeannette López Oliva
Background: Globally, hepatitis B and C infect 400 million people, more than 10 times the number of people living with HIV. In 2019, it was estimated that 1.1 million people died as a result of the disease (PAHO/WHO, January 2023). Objective: This study aimed to conduct a computational analysis of the proteins that express the hepatitis virus envelope glycoproteins in order to gain insight into their
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Medicinal Attributes of Pyrazoline in Drug Discovery Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-19 Dr. Disha Arora, Dr. Jyoti SINGH, Dr. Sandeep Kumar
: Pyrazoline are structurally versatile nitrogen-containing heterocycle that has gained more attention owing to its diversified pharmacological activities. This special scaffold serves as a fundamental component in a variety of bioactive chemicals, enabling the creation of new molecules with advantageous biological functions. The present review paper provides a summary of diversified pharmacological
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The Role of Neuronal Pathways in Gastrointestinal Cancers: Targets for Prevention and Treatment Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-19 Mohadeseh Poudineh, Samaneh Mollazadeh, Shima Mehrabadi, Majid Khazaei, Seyed Mahdi Hassanian, Amir Avan
: In recent decades, the mortality and morbidity of Gastrointestinal (GI) cancer have remarkably increased, especially in younger individuals. Recent studies revealed that neuronal connections play an active part in GI tumor initiation and progression. Also, studies showed neurotransmitters and neuropeptides drive the activation of various oncogenic pathways downstream of neural receptors within cancer
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In silico Evaluation of the Feasibility of Magnolia officinalis Electronshuttling Compounds as Parkinson’s Disease Remedy Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-19 Zaina Allyson A. Rivera, Lemmuel L. Tayo, Bor-Yann Chen, Po-Wei Tsai
Background: Parkinson’s Disease is one of the leading neurodegenerative disorders in the world. Currently, there is still no treatment that could completely cure the disease. Traditional Chinese Medicine has been a source for drug candidates, and many studies have elucidated its pharmacokinetic capabilities. Previous studies showed that Magnolia officinalis has anti-inflammatory, antioxidant, and bioenergy
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In silico Investigation of Identified Major Metabolites from Coffea Arabica Leaves against Parkinson’s Disease Target Proteins for Neuroprotective Drug Development Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-19 Christine Joyce F. Rejano, Lemmuel L. Tayo, Bor-Yann Chen, Po-Wei Tsai
Introduction: Parkinson’s disease (PD) is a prevalent neurological disease characterized by the gradual degeneration of dopaminergic neurons leading to a dysfunctional central nervous system. Recently, major metabolites of Coffea arabica leaves were revealed to exhibit good electronshuttling potential in Microbial Fuel Cells (MFCs), similar to neurotransmitters dopamine and epinephrine. Objective:
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Periplaneta Americana Extract CII-3 (PAE CII-3) Triggers the Aging of K562 Cells by Modulating SIRT1/TSC2/mTOR Molecules Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-19 Si-Yue He, Xuan Wang, Ziyun Tang, Yue Zhou, Chenggui Zhang, Heng Liu, Ziying Bi, Minrui Li
Background: Chronic myeloid leukemia (CML) is considered a type of hematopoietic stem cell disease that affects the bone marrow and blood. Objective: This study aimed to investigate the possible role of the Periplaneta americana extract CII-3 (PAE CII-3) in the aging of K562 cells. Materials and Methods: The proliferation and cell cycle of K562 cells were determined using the CCK-8 assay and the cell
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Molecular Docking Simulations of Protoporphyrin IX, Chlorin e6, and Methylene Blue for Target Proteins of Viruses Causing Skin Lesions: Monkeypox and HSV Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-17 Israel Lara-Vega, Armando Vega-López
Background: The replication of monkeypox in the skin is critical to understanding its pathogenesis and spread. p37, a highly conserved 37 kDa peripheral membrane protein encoded by the F13L gene in Orthopoxvitidae is a validated target for anti-poxviral medication like tecovirimat, the first FDA-approved anti-poxviral drug that was approved in 2018. The detailed recognition mechanism of tecovirimat
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Exploring Novel PLK1 Inhibitors Based on Computational Studies of 2,4-Diarylaminopyrimidine Derivatives Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-16 Honghao Yang, Yilan Zhao, Xiaojiao Zheng, Xiulian Ju, Fengshou Wu, Xiaogang Luo, Qi Sun, Genyan Liu
Background: Polo-like kinase 1 (PLK1) is an important target for anti-cancer drugs. A series of novel 2,4-diarylaminopyrimidine derivatives (DAPDs) as PLK1 inhibitors (PLKIs) with remarkable activities have been reported recently. Methods: A systemically computational study was performed on these DAPDs, including threedimensional quantitative structure-activity relationship (3D-QSAR) modeling, molecular
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The occurrence and association of socio-economic status of age-related cataract among Pakistani patients Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-15 Yasir Nawaz, Javaria Zafar, Abdul Basit Ashfaq, Fouzia Tanvir, Asma Umar, Imran Majeed Khan, Sadaf Ambreen
aims: to explore diseases in pakistani people background: Cataract is a non-communicable eye disease worldwide, with the greatest number of patients in middle and low income nations. objective: The study aimed to find the association of socioeconomic status of cataract patients in Pakistani population method: A survey based study was performed to collect questionnaire based Performa to collect relevant
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Discovery of MAO-A Inhibitors as Antidepressant Based on Virtual Screening Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-15 Xiaopeng Wei, Zhan Jin, Zheqi Fan, Ying Chen, Weikai Jing, Man Zhang, Chunchun Gan, Jinrong Yang
Aim: Major depression and anxiety have increased significantly worldwide since the 2019 outbreak of COVID-19. The development of highly effective antidepressants with low side effects is attracting researchers. Methods: Monoamine oxidase A (MAO-A) is a key enzyme that catalyzes the metabolism of norepinephrine (NE), dopamine (DA), and serotonin (5-HT), etc. Elevated level of MAO-A would lead to increased
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Modeling Molecular Study between SDO1/Inhibitors: Search of New Treatments for Amyotrophic Lateral Sclerosis Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-15 Daiana Teixeira Mancini, Isabela Aparecida Militani, Alexandre Alves de Castro, Letícia Cristina Assis, Teodorico de Castro Ramalho
Background: The Amyotrophic lateral sclerosis (ALS) is a degenerative and most frequent motor neuron disease characterized by the progressive impairment of upper and lower motor neurons. The treatment of the disease is still palliative and limited to the use of only two drugs, riluzole and edaravone, which only prolong survival by a few months. Taking into account the low number of therapy available
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Mechanisms Underlying the Therapeutic Effects of Banzhilian- Baihuasheshecao for Treating Pancreatic Ductal Adenocarcinoma Based on Bioinformatics Strategy Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-15 Xianqiang Zhou, Tiansong Zhang
Introduction:: Pancreatic ductal adenocarcinoma (PDAC) is one of the leading causes of cancer-related deaths. Banzhilian (BZL) and Baihuasheshecao (BHSSC) are classical Chinese herbs used in tumor therapy. However, the underlying mechanisms of BZL-BHSSC in treating PDAC have not been identified. Combining network pharmacology with single-cell RNA sequencing (scRNAseq), this study systematically explored
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A Review of the Azasteroid-type 5-alpha Reductase Inhibitors for the Management of Benign Prostatic Hyperplasia Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-15 Girish Chandra Arya, Ankit Rathee, Rajiv Sharma, Shefali Mehla, Preeti Bisht
Background:: Prostate cancer is one of the most complex cancer and most common in elderly males. The prostate gland's malignant growth known as benign prostatic hyperplasia (BPH) is associated with lower urinary tract symptoms (LUTS) such as frequency hesitancy, and urgency. Various treatment strategies have been employed for management of prostate cancer. Due to its prolonged treatment, varying clinical
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An Estimation of Baricitinib by AQbD-driven UV SpectrophotometryDevelopment and Validation Process Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-13 Laxmi Rani, Ashwini Kumar Mishra, Neha SL, Hitesh Kumar Dewangan, Pravat Kumar Sahoo
Background: Baricitinib (BCTB) is a novel Janus Kinase (JAK) 1 and 2 inhibitor used in the therapy of rheumatoid arthritis, approved by the “Food and Drug Administration” in 2018. It has significant dose-dependent effectiveness and severe side effects. Thus, it is crucial to figure out its concentration in developed dosage forms. The literature search revealed that there has only been one UV spectroscopy
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Role of Statistical Physics Formalism in Pharmaceutical Science Lett. Drug Des. Discov. (IF 1.0) Pub Date : 2023-10-11 Saad Salman, Fahad Hassan Shah, Song Ja Kim
: Statistical physics (SP) formalism in medicine involves applying concepts and methods to study biological systems and medical problems. It is an interdisciplinary field that combines physics, mathematics, and biology to analyze complex biological processes at molecular, cellular, and tissue levels. The goal of SP in medicine is to gain insights into biological systems' mechanisms and develop new