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Modeling Physico-Chemical Properties of Quinolone Derivatives Using GA-MLR as a Computational Study Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Meysam Shirmohammadi, Esmat Mohammadinasab and Zakiyeh Bayat
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2D- and 3D-QSAR Modeling of Imidazole-Based Glutaminyl Cyclase Inhibitors. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Omar Husham Ahmed Al-Attraqchi,Katharigatta N Venugopala
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Interactions of Flavone and Steroid from A. subintegra as Potential Inhibitors for Porcine Pancreatic Lipase. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Mastura Ibrahim,Saripah Salbiah Syed Abdul Azziz,Chee Fah Wong,Yuhanis Mhd Bakri,Fauziah Abdullah
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In silico designing of novel inhibitors for triple inhibition of Aldose Reductase, Aldose Reductase like protein 1, and Aldehyde Reductase. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Arpita Devi
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Development of 'S', 'N' Heterocycles as Antimycobacterials Targeting Fatty Acid Biosynthesis. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 L K Dahiwade,S R Rochlani,P B Choudhari,R P Dhavale,H N Moreira
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Identification of Key Features of CNS Drugs Based on SVM and Greedy Algorithm Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Ruilin Zhang and Yanrui Ding
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Multi-targeted design and development of dihydroisoquinolines as potent antimalarial. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Raviraj V Mule,Sneha P Rochlani,Prafulla B Choudhari,Rakesh P Dhavale,Manish S Bhatia
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Virtual Screening-Based Discovery of Potent Hypoglycemic Agents: In Silico, Chemical Synthesis and Biological Study. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Mohammed A Khedr,Omar M M Mohafez,Ibrahim A Al-Haider
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Design, Synthesis and In-Vitro Biological Activity of Some New 1,3-Thiazolidine-4-One Derivatives as Chemotherapeutic Agents Using Virtual Screening Strategies. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Pragya Nayak,Monica Kachroo
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Molecular Modeling and Docking of Aquaporin Inhibitors to Reveal New Insights Into Schistosomiasis Treatment. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Meshari Alazmi
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A New Class of Coumate Benzimidazole Hybrids as BRCA 1 Mimetics Through Unconventional Binding Mode; Synthesis and Preliminary Cytotoxicity Screening Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Selvaraj Jubie, Shyam Sundar, Neetu Yadav, Podila Naresh, Ashish Wadhwani and Jawahar Natarajan
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Synthesis, SAR, In silico Appraisal and Anti-Microbial Study of Substituted 2-aminobenzothiazoles Derivatives Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Devidas G. Anuse, Suraj N. Mali, Bapu R. Thorat, Ramesh S. Yamgar and Hemchandra K. Chaudhari
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Combined High Throughput Screening with QSAR Analysis Unravel Potential Glyoxalase-I inhibitors. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Mahmoud A Al-Sha'er,Qosay A Al-Balas,Mohammad A Hassan
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Computer-Aided Detection System for the Classification of Non-Small Cell Lung Lesions using SVM Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-11-30 Shruti Jain
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Searching for potential novel BCR-ABL tyrosine kinase inhibitors through G-QSAR and docking studies of some novel 2-phenazinamine derivatives. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Mayura Kale,Gajanan Sonwane,Yogesh Choudhari
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Synthesis, In-Silico and biological studies of thiazolyl-2h-chromen-2-one derivatives as potent antitubercular agents. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Bhagwat S Jadhav,Ramesh S Yamgar,Rajesh S Kenny,Suraj N Mali,Hemchandra K Chaudhari,Mustapha C Mandewale
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Structure-based Discovery of Narirutin as a Shikimate Kinase Inhibitor with Anti-tubercular Potency. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Pramod Kumar Sahu,Pranab Kishor Mohapatra,Dhanji P Rajani,Mukesh Kumar Raval
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Synthesis, SAR, Molecular Docking and Anti-Microbial Study of substituted N-bromoamido-2-aminobenzothiazoles. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Devidas G Anuse,Bapu R Thorat,Sudhir Sawant,Ramesh S Yamgar,Hemchandra K Chaudhari,Suraj N Mali
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Proposition of Potential GSK-3β Inhibitors for the Treatment of Alzheimer's Disease: a Molecular Modeling Study. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Leandro L Castro,Leide C S Picanço,Jaderson V Silva,Lucilene R Souza,Kessia P A Sousa,Abraão A Pinheiro,Gisele A Chaves,Hueldem R C Teixeira,Guilherme M Silva,Carlton A Taft,Carlos Henrique Tomich de Paula da Silva,Lorane Izabel da Silva Hage-Melim
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The Benefit of Passion Fruit as an Anti-ulcerogenic Diet: Scientific Evidence by In-vitro and In-silico H+/K+ATPase Inhibitory Activity Assessment Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Vineeth Ajaya Kumar,Mridula Ramkumar,S K Kanthlal
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Design and biological evaluation of 3-aryl-4-alkylpyrazol-5-amines based on the target fishing. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Shuchao Ma,Ben Ouyang,Linan Wang,Lei Yao
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QSPR Models for the prediction of some thermodynamic Properties of Cycloalkanes Using GA-MLR Method. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Daryoush Joudaki,Fatemeh Shafiei
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Using computational docking and virtual screening techniques the characterization of the Trypanosoma brucei pteridine reductase active-site. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Hina Shamshad,Abdul Hafiz,Ismail I Althagafi,Maria Saeed,Agha Zeeshan Mirza
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Novel computational approaches to developing potential STAT4 silencing siRNAs for immunomodulation of atherosclerosis. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Sakineh Poorhosein Fookolaee,Samad Karkhah,Mahdiye Saadi,Subho Majumdar,Ahmad Karkhah
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Targeting Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1: A Structure-based Virtual Screening Approach to Find Novel Inhibitors. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Kauê Santana da Costa,João Marcos Galúcio,Deivid Almeida de Jesus,Guelber Cardoso Gomes,Anderson Henrique Lima E Lima,Paulo Sérgio Taube,Alberto Monteiro Dos Santos,Jerônimo Lameira
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Synthesis and Anti-mycobacterium Study of halo-substituted 2-aryloxyacetohydrazones. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Vijay J Desale,Suraj N Mali,Hemchandra K Chaudhari,Maya C Mali,Bapu R Thorat,Ramesh S Yamgar
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Extraction and identification of two flavonoids in Phlomoides hyoscyamoides as endemic plant of Iran: The role of quercetin in the activation of the glutathione peroxidase, the improvement of the hydroxyproline and protein oxidation in bile duct-ligated rats. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Amir Hossein Doustimotlagh,Salman Taheri,Mahboubeh Mansourian,Mahdieh Eftekhari
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In silico insights on IL-6: A Potential target for Multicentric Castleman Disease. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Abhishek Aher,Trishang Udhwani,Ravina Khandelwal,Aakanksha Limaye,Tajamul Hussain,Anuraj Nayarisseri,Sanjeev Kumar Singh
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Quantitative Structure - Activity Relationship Study for HIV-1 LEDGF/p75 inhibitors. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-30 Yang Li,Yujia Tian,Yao Xi,Zijian Qin,Aixia Yan
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Design and in-silico screening of Peptide Nucleic Acid (PNA) inspired novel pronucleotide scaffolds targeting COVID-19. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-23 Bichismita Sahu,Santosh Kumar Behera,Rudradip Das,Tanay Dalvi,Arnab Chowdhury,Bhaskar Dewangan,Kiran Kalia,Amit Shard
INTRODUCTION The outburst of the novel coronavirus COVID-19, at the end of December 2019 has turned itself into a pandemic taking a heavy toll on human lives. The causal agent being SARS-CoV-2, a member of the long-known Coronaviridae family, is a positive sense single-stranded enveloped virus and quite closely related to SARS-CoV. It has become the need of the hour to understand the pathophysiology
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Anti-Cancer Compounds from Terrestrial and Marine Resources - in silico and Experimental Studies. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-10 Velmurugan Devadass,Pachiappan Raman,Gayathri D
INTRODUCTION In both developing and developed countries, cancer is among the leading causes of millions of deaths. The incidence of cancer is increasing due to environmental changes and modernization of life style. Lung and breast cancer deaths lead in number compared to other cancer deaths. Although the cause of cancer due to external factors like tobacco use, chemicals, radiation, infectious organisms
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Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on heLa Cancer Cell Lines. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-09-07 Nevin Çankaya,Mehmetcan İzdal,Serap Yalçin Azarkan
BACKGROUND In recent years, discovery and development of new drugs play a critical role in cancer therapy. OBJECTIVE In this study, the effect of MPAEA and p-acetamide on cellular toxicity and on silico in HeLa cancer cells have been investigated. METHODS In this study, 2-choloro-N-(4-methoxyphenyl)acetamide (p-acetamide) and 2-(4-methoxyphenylamino)-2- oxoethyl acrylate (MPAEA) have been synthesized
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Computational Drug Repurposing: Classification of the Research Opportunities and Challenges. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Seyedeh Shaghayegh Sadeghi,Mohammad Reza Keyvanpour
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Prospects of Wedelolactone as a Chemotherapeutic Agent in Gynecological Cancers; Clue From its In Vitro and In Silico Investigation. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Sadia Sarwar,Tauqeer Amed,Neelum Gul Qazi,Jun Qing Yu,Fazlul Huq
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Computational Prospecting for the Pharmacological Mechanism of Activity: HIV-1 Inhibition by Ixoratannin A-2. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Olujide O Olubiyi,Thomas O Idowu,Abiodun O Ogundaini,Goodness Orhuah
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The Research of New Inhibitors of Bacterial Methionine Aminopeptidase by Structure Based Virtual Screening Approach of ZINC DATABASE and In Vitro Validation. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Hanane Boucherit,Abdelouahab Chikhi,Abderrahmane Bensegueni,Amina Merzoug,Jean-Michel Bolla
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Design and Molecular Docking Studies of Some 2,3 Di-Substituted Quinazolin-4-One Analogues Against Staphylococcus aureus UDG. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Amrute B Bhavesh,Amrutkar D Rakesh,Tambe R Santosh
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A Drug Decision Support System for Developing a Successful Drug Candidate Using Machine Learning Techniques. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Aytun Onay,Melih Onay
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Identification of Novel Phyto-chemicals from Ocimum basilicum for the Treatment of Parkinson's Disease using In Silico Approach. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Nageen Mubashir,Rida Fatima,Sadaf Naeem
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In Silico Screening for Anti-inflammatory Bioactive Molecules from Ayurvedic Decoction, Balaguluchyadi kashayam. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Rahitha Devi S J,Prakash Kumar B
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Schistosomal Sulfotransferase Interaction with Oxamniquine Involves Hybrid Mechanism of Induced-fit and Conformational Selection. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Fortunatus C Ezebuo,Ikemefuna C Uzochukwu
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MolOpt: A Web Server for Drug Design using Bioisosteric Transformation. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Jinwen Shan,Changge Ji
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In Silico Docking of Vitamin E Isomers on Transport Proteins. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Nurul Syeefa Zulkiflee,Siti Amilia Awang,Woo Xian Ming,Muhammad Fauzan Wira'i Kamilan,M Yuveneshwari Mariappan,Tan Jen Kit
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Combined QSAR Model and Chemical Similarity Search for Novel HMGCoA Reductase Inhibitors for Coronary Heart Disease. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 David Mary Rajathei,Subbiah Parthasarathy,Samuel Selvaraj
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Synthesis, Antitumor Activity, Molecular Docking and DFT Study of Novel Pyrimidiopyrazole Derivatives. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-31 Asmaa M Fahim,Mohamed S Elshikh,Noura M Darwish
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Synthesis and Anti-HCV Activities of 18β-Glycyrrhetinic Acid Derivatives and Their In-silico ADMET analysis. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-08-26 Kai-Xia Zhang,Peng-Ru Wang,Fei Chen,Xi-Jing Qian,Lin Jia,Xiao-Juan Liu,Lin Li,Yong-Sheng Jin
BACKGROUND Licorice is widely used as a hepatoprotective herb for thousands of years in Traditional Chinese Medicine, and its main chemical constituent glycyrrhizin (GL) is used as a treatment for chronic hepatitis in Japan for over 20 years. 18β-Glycyrrhetinic acid (GA) is the main active metabolite of GL. OBJECTIVE Series of GA derivatives were designed and synthesized, and their anti-HCV activities
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An Integrative Informatics Approach to Explain the Mechanism of Action of Novel N1-(Anthraquinon-2-yl) Amidrazones as BCR/ABL Inhibitors. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-08-19 Dima A Sabbah,Rima Hajjo,Kamal Sweidan,Haizhen A Zhong
BACKGROUND Drugs incorporating heterocyclic chemical skeletons possess a plethora of therapeutic activities such as anticancer, antimicrobial, antihypertensive, and antipsychiatric effects. It is becoming routine, nowadays, to use cheminformatics and bioinformatics methods to elucidate the mechanism(s) of action of such drugs. OBJECTIVE To probe the activity of a recently published series of N1-(anthraquinon-2-yl)
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Molecular Docking, Drug-Likeness and ADMET Analysis, Application of Density Functional Theory (DFT) and Molecular Dynamics (MD) Simulation to the Phytochemicals from Withania Somnifera as a Potential Antagonist of Estrogen Receptor Alpha (ER-α). Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-30 Alamgir Hossain
INTRODUCTION Breast cancer is one of the leading causes of death of women every year. Estrogen receptor alpha (ER-α) is an important pathway that is responsible for the development of breast cancer. Tamoxifen is the most commonly used to treat breast cancer. But the main drawback of using the drug is that it increases the risk of uterine cancer, stroke,and pulmonary embolism. METHODS In this research
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Identification of Antimycobacterial Agent Using In-silico Virtual Screening, ADME Prediction, Docking, and Molecular Dynamics Simulations Approach. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-30 Swayansiddha Tripathy,Susanta Kumar Sahu,Mohammed Afzal Azam,Srikanth Jupudi,Vivek Kumar Gupta,Shweta Sharma
BACKGROUND The widespread hazardous issue of antibiotics resistance can be overcome by the development of target based potent antibacterial agents. Filamentous temperature-sensitive mutant Z (FtsZ), a simpler structural prokaryotic homolog of eukaryotic cytoskeletal tubulin, was considered as a competent target in antibacterial drug discovery. OBJECTIVE The purpose of present work is to evaluate the
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The quantitative structure-activity relationships between GABAA receptor and ligands based on binding interface characteristic. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-24 Shu Cheng,Yanrui Ding
BACKGROUND Quantitative Structure Activity Relationship (QSAR) methods based on machine learning play a vital role in predicting biological effect. OBJECTIVE Considering the characteristics of the binding interface between ligands and the inhibitory neurotransmitter Gamma Aminobutyric Acid A(GABAA) receptor, we built a QSAR model of ligands that bind to the human GABAA receptor. METHOD After feature
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Design, Synthesis and invitro biological evaluation of Pyridine,thiadazole, Benzimidazole and Acetyl thiophneAnalogues as Anti tubercular Agents Targeting enzyme InhA. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-24 Ayyadurai J Suresh,Sivashankar Nandini,Krishnanmurthy Sangeetha,Loganathan S Dhivya,Parakkot R Surya
BACKGROUND Tuberculosis, is a chronic infectious disease, affects one third of the global population. Emergence of Multi-resistant (MDR) strains and high susceptibility of human immunodeficiency virus (HIV) infected persons to the disease forced to develop novel anti-tuberculosis agents and preferably have a novel mechanism of action as to avoid crossresistant with other agents. Literature survey evidences
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Lead Generation for Human Mitotic Kinesin Eg5 using Structure-based Virtual Screening and Validation by in vitro and Cell-based Assays. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-22 Himesh Makala,Soundarya Priya Alexandar,Devipriya Nagarajan,Santanu Kar Mahapatra,Venkatasubramanian Ulaganathan
BACKGROUND Human mitotic kinesins play a crucial role in mitotic cell division. Targeting the spindle separation phase of mitosis has gained much attention pharmaceutically in cancer chemotherapy. Spindle segregation is carried out mainly by Eg5 kinesin, and currently, it has many inhibitors in different phases of clinical trials. All the current drug candidates bind un-competitively with ATP/ADP at
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Molecular Docking, QSAR and Microscopic Studies of Anti-trypanosomal Compounds from the Pathogen Box. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-22 Adewale Joseph Ogunleye,Olushola Samuel Olaolu,Nuradden Bello Ibrahim,Anthony Alanza James
BACKGROUND Trypanosoma brucei (T. brucei) is the cause of the deadly human African trypanosomiasis (HAT) with a case fatality ratio of 10%. OBJECTIVE Targeting the essential Trypanosomal glucose metabolism pathway through the inhibition of phosphoglycerate kinase (PGK) and glyceraldehyde-3-phosphate dehydrogenase (GAPDH) is a valid strategy for anti-T. brucei drug development. METHODS Here, quantitative
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Repurposing of auranofin against bacterial infections: An In silico and In vitro study. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-17 Nidhi Sharma,Arti Singh,Ruchika Sharma,Anoop Kumar
AIM The aim of the study was to find out the role of auranofin as a promising broad spectrum antibacterial agent. METHODS In-vitro assays (Percentage growth retardation, Bacterial growth kinetics, Biofilm formation assay) and In-silico study (Molegro virtual docker (MVD) version 6.0 and Molecular operating environment (MOE) version 2008.10 software). RESULTS The in vitro assays have shown that auranofin
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Identification and Investigation of Chalcone Derivatives as Calcium Channel Blockers: Pharmacophore modeling, Docking studies, In-vitro screening, and 3D-QSAR Analysis. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-14 Amol S Sherikar,Manish S Bhatia,Rakesh P Dhavale
BACKGROUND The chalcones were reported to have many biological activities by showing affinity towards many enzymatic targets. The effect of nitric oxide (NO) on calcium channel was extensively studied in different animals; the study was also carried out for NO donor drug and its effect on calcium channel. Still date the inhibition of calcium channel is prime importance in medicinal chemistry to discover
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Structure prediction of SPAK C-terminal domain and analysis of its binding to RFXV/I motifs by homology modelling, docking, and molecular dynamics simulation studies. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-12 Mubarak A Alamri,Ahmed D Alafnan,Obaid Afzal,Alhumaidi B Alabbas,Safar M Alqahtani
BACKGROUND The STE20/SPS1-related proline/alanine-rich kinase (SPAK) is a component of WNKSPAK/OSR1 signaling pathway that plays an essential role in blood pressure regulation. The function of SPAK is mediated by its highly conserved C-terminal domain (CTD) that interacts with RFXV/I motifs of upstream activators, WNK kinases, and downstream substrate, cation-chloride cotransporters. OBJECTIVE To determine
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The Interaction of Isoflavone Phytoestrogens with ERα and ERβ by Molecular Docking and Molecular Dynamics Simulations. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-12 Ting Wang,Yaquan Liu,Xuming Zhuang,Feng Luan,Chunyan Zhao
AIM AND OBJECTIVE Isoflavone phytoestrogens, which commonly present in natural plants, are closely related to human health. The combination of them with estrogen receptors in the body can play a more important role in the prevention and treatment of cardiovascular diseases, cancer, and menopausal diseases. This research is conducted for the wider application of isoflavone phytoestrogens in various
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Screening of drug efficacy of Rosmarinic Acid derivatives as Aurora kinase inhibitors by computer aided drug design method. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-03 Kaushik Sarkar,Subhajit Sarkar,Rajesh Kumar Das
BACKGROUND Aurora kinases (AKs) belong to serine/threonine kinase family, play a crucial role in regulating the cell cycle. Therefore, AKs are the hopeful target for anticancer therapies and these finding have appreciated researchers to rigorous hunting of small molecule aurora kinase inhibitors, not only for research articles but also use as therapeutic agent. OBJECTIVE The present study helps us
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Synthesis and Molecular Simulation Studies of Mandelic Acid Peptidomimetic Derivatives as Aminopeptidase N Inhibitors. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-03 Jiawei Chen,Qiaoli Lv,Guogang Tu
BACKGROUND The aminopeptidase N (APN) over-expressed in tumor cells plays a critical role in angiogenesis which makes the development of APN inhibitors an attractive strategy for cancer research. AIMS AND OBJECTIVES It is clinically significant to develop potential APN inhibitors for cancer treatment. Reported here are the design, synthesis, biological evaluation and molecular simulation of mandelic
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Screening of Antibiotics against β-amyloid as Anti-amyloidogenic Agents: A Drug Repurposing Approach. Curr. Comput.-Aided Drug Des. (IF 0.935) Pub Date : 2020-07-03 Jahangir Alam,Varun Jaiswal,Lalit Sharma
BACKGROUND β-amyloid (Aβ) production and aggregation is the main culprit of Alzheimer's disease (AD). AD is becoming crisis where no treatment available for halting the disease progression. Antibiotics are used not only to treat infections, but also some of the non-contagious diseases and have found active as anti-amyloidogenic agents. OBJECTIVE The work aim's to investigate anti-amyloidogenic activity
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