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Proton Hopping in Living Systems Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Lemont,B. Kier
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Anti-tumorigenic Efficacy of Tangeretin in Liver Cancer – An In Silico Approach Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Sangavi, P.
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In Silico Discovery of Novel Flavonoids as Poly ADP Ribose Polymerase (PARP) Inhibitors Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Ashish, Shah
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Discovery of Novel Compounds Targeting DJ-1 as Neuroprotectants for Parkinson’s Disease by Virtual Screening and In Silico Method Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Swati, Sharan
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Lepidine B from Lepidium sativum Seeds as Multi-Functional Anti- Alzheimer’s Disease Agent: In Vitro and In Silico Studies Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Serseg, Talia
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Molecular Docking, QSAR and Microscopic Studies of Anti-trypanosomal Compounds from the Pathogen Box Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Adewale,J. Ogunleye
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Structural Insights into the Molecular Design of ROS1 Inhibitor for the Treatment of Non-Small Cell Lung Cancer (NSCLC) Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Ritu, Adhikary
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Novel Toxin-antitoxin System Xn-mazEF from Xenorhabdus nematophila: Identification, Characterization and Functional Exploration Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Jogendra,Singh Nim
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In Silico Design of Novel Sirtuin 1 Enzyme Activators for the Treatment of Age-related Diseases and Life Span Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Tugba, Ertan-Bolelli
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Fragment-based Discovery of Potential Anticancer Lead: Computational and in vitro Studies Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Abdulmalek,A. Balgoname
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Molecular Docking Studies of Glycyrrhetinic Acid Derivatives as Anti- Colorectal Cancer Agents Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Nam,Q.H. Doan
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Multi-objective Genetic Algorithm for De Novo Drug Design (MoGADdrug) Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 R.,Vasundhara Devi
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Development of a Lung Cancer Model in Wistar Rat and In Silico Screening of its Biomarkers Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-05-31 Nisat, Alam
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Methylaervine as Potential Lead Compound against Cervical Carcinoma: Pharmacologic Mechanism Prediction based on Network Pharmacology. Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-06-02 Wenjia Dan,Yujie Xu,Hongling Gu,Jixiang Gao,Jiangkun Dai
BACKGROUND The discovery of therapeutic anticancer agents based on natural products is one of the current research focuses. Network pharmacology will broaden our understanding of drug actions by bioinformatics analysis. OBJECTIVE To explore the potential and provide scientific evidence for methylaervine as a lead compound against cervical carcinoma. METHODS Methylaervine was synthesized, and its activity
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Synthesis, In vitro, and Docking Analysis of C-3 Substituted Coumarin Analogues as Anticancer Agents Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Anuradha, Thakur
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In vitro and In silico Analysis of the Anti-diabetic and Anti-microbial Activity of Cichorium intybus Leaf extracts Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Suganya, Ramakrishnamurthy
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Computer Assisted Models for Blood Brain Barrier Permeation of 1, 5-Benzodiazepines Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Rakesh,P. Dhavale
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Design, Synthesis, Docking and Biological Evaluation of Novel 4-hydroxy Coumarin Derivatives Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 N., Ramalakshmi
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Investigation of New Inhibitors of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) by Virtual Screening with Antibacterial Assessment Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Ilham, Boulhissa
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Designing Novel Teduglutide Analogues with Improved Binding Affinity: An In Silico Peptide Engineering Approach Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Ali,A. Alizadeh
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Design and Synthesis of New Antifungals Based on N-Un-substituted Azoles as 14α Demethylase Inhibitor Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Asghar, Davood
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DFT based Computational Methodology of IC50 Prediction Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Arijit, Bag
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Proteomic Analysis of Medicinal Plant Calotropis Gigantea by In Silico Peptide Mass Fingerprinting Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Saad,Ur Rehman
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Employment of Quality by Design Approach via Response Surface Methodology to Optimize and Develop Modified-release Formulation of Hydrochlorothiazide Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Vikas,D. Singhai
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A Comparative Study of 1D Descriptors Supported CoMFA and CoMSIA QSAR Models to Gain Novel Insights into 1,2,4-Triazoles Acting As Antitubercular Agents Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Rajdeep, Ray
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Synthesis, In silico and In vitro Analysis of Hydrazones as Potential Antituberculosis Agents Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Bapu,R. Thorat
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Exploration of Diosmin to Control Diabetes and Its Complications-an In Vitro and In Silico Approach Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Kushagra, Dubey
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Clustering of Zika Viruses Originating from Different Geographical Regions using Computational Sequence Descriptors Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Marjan, Vračko
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In Silico and In Vitro Studies of Natural Compounds as Human CK2 Inhibitors Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-31 Samer, Haidar
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Screening ,development of Transglutaminase-2 Inhibitors and its derivative as anti-lung cancer agent by insilico and invitro approach. Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-22 Prachi P Parvatikar,Sumangala Patil,Joy Hoskeri,Sandeep Swargam,Raghvendra Kulkarni,Kusal K Das
AIM Screening and development of TG2 inhibitors as anti lung cancer agent. BACKGROUND Transglutaminase 2 (TG2) is multifunctional and ubiquitously expressed protein from transglutaminase family. It takes part in various cellular processes and plays an important role in the pathogenesis of autoimmune, neurodegerative and also cancer. OBJECTIVE The of proposed study is to focused on screening of potent
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Large-scale Prediction of Drug-Protein Interactions Based on Network Information. Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-03-14 Xinsheng Li,Daichuan Ma,Yan Ren,Jiesi Luo,Yizhou Li
BACKGROUND The prediction of drug-protein interaction (DPI) plays an important role in drug discovery and re-positioning. Unfortunately, traditional experimental validation of DPIs is expensive and time-consuming. Therefore, it is necessary to develop in silico methods for the identification of potential DPIs. METHOD In this work, the identification of DPIs was performed by the generated recommendation
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DTIP: A Comparative Analytical Framework for Chemogenomic Drugtarget Interactions Prediction Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 Faraneh Haddadi and Mohammad Reza Kayvanpour
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Phytochemical and Pharmacophoric Fragment Based Anticancer Drug Development Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 S.P. Rochlani, L.K. Dahiwade and P.B. Choudhari
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Alteration of ssRNA Torsion and Water Influx into ssRNA Pocket in K309A and S247A Mutations Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 Omotuyi I. Olaposi
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Prediction of Oral Acute Toxicity of Organophosphates Using QSAR Methods Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 Mina Kianpour, Esmat Mohammadinasab and Tahereh M. Isfahani
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Identification of Novel Cyclin A2 Binding Site and Nanomolar Inhibitors of Cyclin A2-CDK2 Complex Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 Stephanie S. Kim, Michele J. Alves, Patrick Gygli, Jose Otero and Steffen Lindert
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Multiple-targets Directed Screening of Flavonoid Compounds from Citrus Species to find out Antimalarial Lead with Predicted Mode of Action: An In Silico and Whole Cell-based In vitro Approach Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 Neelutpal Gogoi, Dipak Chetia, Bhaskarjyoti Gogoi and Aparoop Das
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Design of Potential IKK-β Inhibitors using Molecular Docking and Molecular Dynamics Techniques for their Anti-cancer Potential Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 Salam P. Singh, Iftikar Hussain, Bolin K. Konwar, Ramesh C. Deka and Chingakham B. Singh
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Molecular Dynamics Assisted Mechanistic Insight of Val430-Ala Mutation of Rv1592c Protein in Isoniazid Resistant Mycobacterium Tuberculosis Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 Arbind Kumar, Pradeep K. Anand, Saahil Chandel, Anju Shrivatava and Jagdeep Kaur
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Mixed Ligand-metal Complexes of 2-(butan-2-ylidene) Hydrazinecarbothioamide- Synthesis, Characterization, Computer-Aided Drug Character Evaluation and in vitro Biological Activity Assessment Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 Tahmeena Khan, Rumana Ahmad, Iqbal Azad, Saman Raza, Seema Joshi and Abdul R. Khan
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Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 Taibi Ben Hadda, Vesna Rastija, Faisal AlMalki, Abderrahim Titi, Rachid Touzani, Yahia N. Mabkhot, Shah Khalid, Abdelkader Zarrouk and Bina S. Siddiqui
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In silico Studies, Synthesis and Antitubercular Activity of Some Novel Quinoline - Azitidinone Derivatives Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 Trupti S. Chitre, Kalyani D. Asgaonkar, Amrut B. Vikhe, Shital M Patil, Dinesh R. Garud, Vijay M. Khedkar, Dhiman Sarkar, Laxman U. Nawale and Amar Yeware
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Formulation Development of Tamoxifen Loaded Lipid Nanoparticle by Taguchi (L12 (211)) Orthogonal Array Design Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-01-31 Ganesan Poovi and Narayanasamy Damodharan
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Antioxidant, cytotoxic activity and pharmacokinetic studies by SwissAdme, Molinspiration, Osiris and DFT of PhTAD-substituted dihydropyrrole derivatives. Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-02-22 Arif Ayar,Masuk Aksahin,Seda Mesci,Burak Yazgan,Melek Gül,Tuba Yıldırım
BACKGROUND Pyrrole compounds having a heterocyclic structure are the most researched and biological activities such as antioxidant and anticancer. OBJECTIVE Herein is a first effort to study the significance of heterocyclic compounds to include pyrrole and triazolidine-3,5-dion moiety, on the pharmacokinetic, antioxidant activity and cytotoxic activity on MCF-7 and MCF-12A cell lines. METHOD The molecular
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Nitric oxide inhibition assay and the respective target identification of an aptamer designed to control atherosclerosis. Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-02-02 Anant Achary,Subramanian Manibalan,Pilavadiyan Akshaysri,Sethuraman Thabusree,Madasamy Chitra,Mani Vasanthi
INTRODUCTION Aptamers are emerging newer therapeutics and diagnostics can be designed to bind any kind of target proteins. Vascular endothelial damage by the excess amount of nitric oxide production in systemic circulation leads to the secretion of inflammatory chemoattractant and cell adhesion, which is the prime pro-atherogenic events in the formation of plagues at atrial intimal layers due to oxidation
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Molecular Diversity Assessment using Chemotypes. Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-02-02 Hugo O Villar,Raghav Mandayan,Mark R Hansen
BACKGROUND Many techniques to design chemical libraries for screening have been put forward over time. General use libraries are still important when screening against novel targets and their design has relied on the use of molecular descriptors, while chemotype or scaffold analysis has been used less often. OBJECTIVE We describe a simple method to assess chemical diversity based on counts of the chemotypes
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Cluster analysis of coronavirus sequences using computational sequence descriptors: With applications to SARS, MERS and SARS-CoV-2 (CoVID-19). Curr. Comput.-Aided Drug Des. (IF 1.606) Pub Date : 2021-02-01 Marjan Vračko,Subhash C Basak,Tathagata Dey,Ashesh Nandy
BACKGROUND Study of 573 genome sequences belonging to SARS, MERS and SARS-CoV-2 (CoVID-19) viruses. OBJECTIVE To compare the virus sequences, which originate from different places around the world. METHODS Alignment free methods for representation of sequences and chemometrical methods for analyzing of clusters. RESULTS Majority of genome sequences are clustered with respect on virus type, but some
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Modeling Physico-Chemical Properties of Quinolone Derivatives Using GA-MLR as a Computational Study Curr. Comput.-Aided Drug Des. (IF 1.606) 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 1.606) 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 1.606) 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 1.606) 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 1.606) 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 1.606) 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 1.606) 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 1.606) 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 1.606) 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 1.606) 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 1.606) Pub Date : 2020-11-30 Selvaraj Jubie, Shyam Sundar, Neetu Yadav, Podila Naresh, Ashish Wadhwani and Jawahar Natarajan
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