Current Computer-Aided Drug Design

Article	Citations
Hispidin and Lepidine E: Two Natural Compounds and Folic Acid as Potential Inhibitors of 2019-novel Coronavirus Main Protease (2019-nCoVMpro), Molecular Docking and SAR Study	43
Synthesis, In silico and In vitro Analysis of Hydrazones as Potential Antituberculosis Agents	33
Synthesis, admetSAR Predictions, DPPH Radical Scavenging Activity, and Potent Anti-mycobacterial Studies of Hydrazones of Substituted 4-(anilino methyl) benzohydrazides (Part 2)	29
Synthesis and Anti-mycobacterium Study on Halo-substituted 2-aryl oxyacetohydrazones	26
Synthesis, In silico and Biological Studies of Thiazolyl-2h-chromen-2-one Derivatives as Potent Antitubercular Agents	26
Synthesis, SAR, In silico Appraisal and Anti-Microbial Study of Substituted 2-aminobenzothiazoles Derivatives	25
Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents	25
Dehydroabietylamine, A Diterpene from Carthamus tinctorious L. Showing Antibacterial and Anthelmintic Effects with Computational Evidence	19
Molecular Docking Based Analysis to Elucidate the DNA Topoisomerase IIβ as the Potential Target for the Ganoderic Acid; A Natural Therapeutic Agent in Cancer Therapy	17
In silico Molecular Docking Study to Search New SGLT2 Inhibitor based on Dioxabicyclo[3.2.1] Octane Scaffold	16
Synthesis, Antitumor Activity, Molecular Docking and DFT Study of Novel Pyrimidiopyrazole Derivatives	15
Computer-Aided Detection System for the Classification of Non-Small Cell Lung Lesions using SVM	14
MolOpt: A Web Server for Drug Design using Bioisosteric Transformation	14
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	13
Synthesis, SAR, Molecular Docking and Anti-Microbial Study of Substituted N-bromoamido-2-aminobenzothiazoles	12
Synthesis, Molecular docking, Antioxidant, Anti-TB, and Potent MCF-7 Anticancer Studies of Novel Aryl-carbohydrazide Analogues	12
In silico Insights on IL-6: A Potential Target for Multicentric Castleman Disease	11
Molecular Docking, Physicochemical Properties, Pharmacokinetics and Toxicity of Flavonoids Present in Euterpe oleracea Martius	11
Structural Insights into the Molecular Design of ROS1 Inhibitor for the Treatment of Non-Small Cell Lung Cancer (NSCLC)	10
The Monte Carlo Method as a Tool to Build up Predictive QSPR/QSAR	9
Targeting Peptidyl-prolyl Cis-trans Isomerase NIMA-interacting 1: A Structure-based Virtual Screening Approach to Find Novel Inhibitors	9
Anti-tumorigenic Efficacy of Tangeretin in Liver Cancer – An In Silico Approach	9
Elaboration of Novel TTK1 Inhibitory Leads via QSAR-Guided Selection of Crystallographic Pharmacophores Followed By In Vitro Assay	9
Structure-based Discovery of Narirutin as a Shikimate kinase Inhibitor with Anti-tubercular Potency	8
3D-QSAR and Molecular Docking Studies on Design Anti-Prostate Cancer Curcumin Analogues	8

2D- and 3D-QSAR Modeling of Imidazole-Based Glutaminyl Cyclase Inhibitors	8
Some Flavolignans as Potent Sars-Cov-2 Inhibitors via Molecular Docking, Molecular Dynamic Simulations and ADME Analysis	8
Identification of Novel Phyto-chemicals from Ocimum basilicum for the Treatment of Parkinson’s Disease using In Silico Approach	8
In silico Analysis of Sulpiride, Synthesis, Characterization and In vitro Studies of its Nanoparticle for the Treatment of Schizophrenia	8
Synthesis, Computational Analysis, Antimicrobial, Antioxidant, Trypan Blue Exclusion Assay, β-hematin Assay and Anti-inflammatory Studies of some Hydrazones (Part-I)	7
Towards further Understanding the Structural Requirements of Combretastatin- like Chalcones as Inhibitors of Microtubule Polymerization	7
Repurposing of Auranofin Against Bacterial Infections: An In silico and In vitro Study	7
Antioxidant, Cytotoxic Activity and Pharmacokinetic Studies by Swiss Adme, Molinspiration, Osiris and DFT of PhTAD-substituted Dihydropyrrole Derivatives	7
Extraction and Identification of Two Flavonoids in Phlomoides hyoscyamoides as an Endemic Plant of Iran: The Role of Quercetin in the Activation of the Glutathione Peroxidase, the Improvement of the H	7
Structural Relationship Study of Octanol-Water Partition Coefficient of Some Sulfa Drugs Using GA-MLR and GA-ANN Methods	6
Development of a Lung Cancer Model in Wistar Rat and In Silico Screening of its Biomarkers	6
Molecular Topological Properties of Alkylating Agents Based Anticancer Drug Candidates Via Some Ve-degree Topological Indices	6
Prediction of Oral Acute Toxicity of Organophosphates Using QSAR Methods	6
Molecular Dynamics Assisted Mechanistic Insight of Val430-Ala Mutation of Rv1592c Protein in Isoniazid Resistant Mycobacterium Tuberculosis	6
Phenanthridine Sulfonamide Derivatives as Potential DPP-IV Inhibitors: Design, Synthesis and Biological Evaluation	6
Multi-objective Genetic Algorithm for De Novo Drug Design (MoGADdrug)	6
Mixed Ligand-metal Complexes of 2-(butan-2-ylidene) Hydrazinecarbothioamide- Synthesis, Characterization, Computer-Aided Drug Character Evaluation and in vitro Biological Activity Assessment	6
A Drug Decision Support System for Developing a Successful Drug Candidate Using Machine Learning Techniques	6
Combined QSAR Model and Chemical Similarity Search for Novel HMG-CoA Reductase Inhibitors for Coronary Heart Disease	5
Computational Drug Repurposing: Classification of the Research Opportunities and Challenges	5
Design, Synthesis and In Vitro Biological Evaluation of Pyridine, Thiadazole, Benzimidazole and Acetyl Thiophene Analogues as Anti Tubercular Agents Targeting Enzyme Inh A	5
Screening of Antibiotics Against β-amyloid as Anti-amyloidogenic Agents: A Drug Repurposing Approach	5
Screening of Drug Efficacy of Rosmarinic Acid Derivatives as Aurora Kinase Inhibitors by Computer-Aided Drug Design Method	5
Synthesis and Anti-HCV Activities of 18β-Glycyrrhetinic Acid Derivatives and Their In-Silico ADMET Analysis	5
Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations	4
The Research of New Inhibitors of Bacterial Methionine Aminopeptidase by Structure Based Virtual Screening Approach of ZINC DATABASE and In Vitro Validation	4
Anti-Cancer Compounds from Terrestrial and Marine Resources -In silico and Experimental Studies	4
In silico Binding Profile Analysis and In vitro Investigation on Chitin Synthase Substrate and Inhibitors from Maize Stem Borer, Chilo partellus	4
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 Potential An	4
Investigation of New Inhibitors of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) by Virtual Screening with Antibacterial Assessment	4
Clustering of Zika Viruses Originating from Different Geographical Regions using Computational Sequence Descriptors	4
Characterization of the Trypanosoma brucei Pteridine Reductase Active- Site using Computational Docking and Virtual Screening Techniques	4
Computational Studies of bis-2-Oxoindoline Succinohydrazides and their In Vitro Cytotoxicity	4
Identification of Novel Cyclin A2 Binding Site and Nanomolar Inhibitors of Cyclin A2-CDK2 Complex	4
Construction and Investigation of circRNA-associated ceRNA Regulatory Network in Molecular Subtypes of Breast Cancer	4
Structure-guided Design and Optimization of small Molecules as Pancreatic Lipase Inhibitors using Pharmacophore, 3D-QSAR, Molecular Docking, and Molecular Dynamics Simulation Studies	4
Lepidine B from Lepidium sativum Seeds as Multi-Functional Anti- Alzheimer’s Disease Agent: In Vitro and In Silico Studies	4
Design and In-silico Screening of Peptide Nucleic Acid (PNA) Inspired Novel Pronucleotide Scaffolds Targeting COVID-19	4
Exploration of Diosmin to Control Diabetes and Its Complications-an In Vitro and In Silico Approach	4
Investigation of the Potential Mechanism of Danggui Shaoyao San for the Treatment of Non-alcoholic Fatty Liver Disease (NAFLD) with Network Pharmacology and Molecular Docking	4
Some Comments on the Three-Pronged Chemobiodescriptor Approach to QSAR- A Historical View of the Emerging Integration	4
Identification of Potential Drug Therapy for Dermatofibrosarcoma Protuberans with Bioinformatics and Deep Learning Technology	3
Proteomic Analysis of Medicinal Plant Calotropis Gigantea by In Silico Peptide Mass Fingerprinting	3
In Silico Screening for Anti-inflammatory Bioactive Molecules from Ayurvedic Decoction, Balaguluchyadi kashayam	3
Identification of Key Features of CNS Drugs Based on SVM and Greedy Algorithm	3
A New Class of Coumate Benzimidazole Hybrids as BRCA 1 Mimetics Through Unconventional Binding Mode; Synthesis and Preliminary Cytotoxicity Screening	3
Large-scale Prediction of Drug-Protein Interactions Based on Network Information	3
The Interaction of Isoflavone Phytoestrogens with ERα and ERβ by Molecular Docking and Molecular Dynamics Simulations	3
Combined CADD and Virtual Screening to Identify Novel Nonpeptidic Falcipain-2 Inhibitors	3
Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on HeLa Cancer Cell Lines	3

Prospects of Wedelolactone as a Chemotherapeutic Agent in Gynecological Cancers; Clue From its In Vitro and In Silico Investigation	3
Structure-based in silico and in vitro Analysis Reveals Asiatic Acid as Novel Potential Inhibitor of Mycobacterium tuberculosis Maltosyl Transferase	3
Identification of Small Inhibitors for Human Metadherin, an Oncoprotein, through in silico Approach	3
Cluster Analysis of Coronavirus Sequences using Computational Sequence Descriptors: With Applications to SARS, MERS and SARS-CoV-2 (CoVID-19)	3
DFT based Computational Methodology of IC50 Prediction	3
Identification of Kaempferol as Viral Entry Inhibitor and DL-Arginine as Viral Replication Inhibitor from Selected Plants of Indian Traditional Medicine against COVID-19: An in silico Guided in vitro	3
In silico Studies, Synthesis and Antitubercular Activity of Some Novel Quinoline - Azitidinone Derivatives	3
A Fuzzy System Classification Approach for QSAR Modeling of α- Amylase and α-Glucosidase Inhibitors	3
A Generic Computer-Assisted Four-Pronged Approach for the Management of Emerging Global Pathogens: Some Comments on COVID-19	3
Interactions of Flavone and Steroid from A. subintegra as Potential Inhibitors for Porcine Pancreatic Lipase	3
Searching for Potential Novel BCR-ABL Tyrosine Kinase Inhibitors Through G-QSAR and Docking Studies of Some Novel 2-Phenazinamine Derivatives	3
Design and Synthesis of New JAK1 Inhibitors based on Sulfonamide- Triazine Conjugates	3
Synthesis and In Silico Molecular Docking Studies on Substituted Piperic Acid Derivatives as Inhibitors of Bacterial DNA Gyrase	3
Molecular Modeling and Docking of Aquaporin Inhibitors to Reveal New Insights into Schistosomiasis Treatment	3
A Review on Pharmacokinetics Properties of Antiretroviral Drugs to Treat HIV-1 Infections	3
Synthesis and In Silico Studies of C-4 Substituted Coumarin Analogues as Anticancer Agents	3
Identification of Antimycobacterial Agent Using In Silico Virtual Screening, ADME Prediction, Docking, and Molecular Dynamics Simulations Approach	3
Molecular Docking, QSAR and Microscopic Studies of Anti-trypanosomal Compounds from the Pathogen Box	2
Pyrrolopyridine and Isoindole as Potential Anticonvulsant Agents: Design, Synthesis, and Pharmacological Evaluation	2
DTIP: A Comparative Analytical Framework for Chemogenomic Drugtarget Interactions Prediction	2
In Silico Design of Novel Sirtuin 1 Enzyme Activators for the Treatment of Age-related Diseases and Life Span	2
Exploring the Mechanism of the Baishao Luoshi Formula against Poststroke Spasticity by Network Pharmacology and Experimental Validation	2
Molecular Docking Studies of Glycyrrhetinic Acid Derivatives as Anti-Colorectal Cancer Agents	2
Fragment-based Discovery of Potential Anticancer Lead: Computational and in vitro Studies	2
Network Pharmacological Study of Compound Kushen Injection in Esophageal Cancer	2
Identification and Investigation of Chalcone Derivatives as Calcium Channel Blockers: Pharmacophore Modeling, Docking Studies, In vitro Screening, and 3D-QSAR Analysis	2
Design and Synthesis of New Antifungals Based on N-Un-substituted Azoles as 14α Demethylase Inhibitor	2
QSPR Models for the Prediction of Some Thermodynamic Properties of Cycloalkanes Using GA-MLR Method	2
Synthesis, In vitro, and Docking Analysis of C-3 Substituted Coumarin Analogues as Anticancer Agents	2
In silico Approach for Exploring the Role of AT1R Polymorphism on its Function, Structure and Drug Interactions	2
In Silico Design of Fusion Toxin DT389GCSF and a Comparative Study	2
Identification of Pim-1 Kinase Inhibitors by Pharmacophore Model, Molecular Docking-based Virtual Screening, and Biological Evaluation	2
DPP-IV Inhibitory Phenanthridines: Ligand, Structure-Based Design and Synthesis	2
Dapsone is not a Pharmacodynamic Lead Compound for its Aryl Derivatives	2
Integrating Bioinformatics and Network Pharmacology to Explore the Therapeutic Target and Molecular Mechanisms of Schisandrin on Hypertrophic Cardiomyopathy	2
Employment of Quality by Design Approach via Response Surface Methodology to Optimize and Develop Modified-release Formulation of Hydrochlorothiazide	2
In silico and in vitro Estimation of Structure and Biological Affinity of 1,3- Oxazoles: Fragment-to-fragment Approach	2
Quantitative Structure-Activity Relationship Study for HIV-1 LEDGF/p75 Inhibitors	2
Computational Analysis of Bacopa monnieri (L.) Wettst. Compounds for Drug Development against Neurodegenerative Disorders	2
An Evaluation of Computational Learning-based Methods for the Segmentation of Nuclei in Cervical Cancer Cells from Microscopic Images	2
Designing Novel Teduglutide Analogues with Improved Binding Affinity: An In Silico Peptide Engineering Approach	2
In silico Study and Solvent-free one-pot Synthesis of Tetrahydropyrimidine derivatives by Mechanochemistry Approach for Targeting Human Neutrophil Elastase against Lung Cancer	2
In vitro Inhibition Profiles and Molecular Docking Analysis of Benzohydrazide Derivatives on Red Blood Cell Carbonic Anhydrases Isozymes	2
Computational Evidence Based Perspective on the Plausible Repositioning of Fluoroquinolones for COVID-19 Treatment	2
Methylaervine as Potential Lead Compound Against Cervical Carcinoma: Pharmacologic Mechanism Prediction based on Network Pharmacology	2
Identification of Multi-kinase Allosteric Inhibitors of Oncogenic Targets EGFR1, PI3K, and BRAF Kinase	1
Design, Synthesis, Molecular Docking, and Preliminary Pharmacological Screening of some New Benzo[d]thiazol-2-ylamino Containing Chromen-2- one Derivatives with Atypical Antipsychotic Profile	1
The Quantitative Structure-Activity Relationships between GABAA Receptor and Ligands based on Binding Interface Characteristic	1
In Silico and In Vitro Studies of Natural Compounds as Human CK2 Inhibitors	1
Molecular Docking Studies of Methamphetamine and Amphetamine- Related Derivatives as an Inhibitor against Dopamine Receptor	1
Withdrawal Notice: Design and Synthesis of a Novel Gabapentin- Phosphotidylcholine Conjugate for Targeting to Phospholipase A2 Enzyme through Nanostructured Lipid Carrier	1
Natural Metabolite Ursolic Acid as an Inhibitor of Dormancy Regulator DosR of Mycobacterium tuberculosis: Evidence from Molecular Docking, Molecular Dynamics Simulation and Free Energy Analysis	1
The Benefit of Passion Fruit as an Anti-ulcerogenic Diet: Scientific Evidence by In vitro and In silico H+/K+ATPase Inhibitory Activity Assessment	1
Identification of Prognostic Markers and Potential Therapeutic Targets using Gene Expression Profiling and Simulation Studies in Pancreatic Cancer	1
Identification of Novel Human Serum Albumin (SA) Inhibitors from Scoparia Dulsis for Urolithiasis	1
Synthesis and Molecular Simulation Studies of Mandelic Acid Peptidomimetic Derivatives as Aminopeptidase N Inhibitors	1
Phytochemical and Pharmacophoric Fragment Based Anticancer Drug Development	1
Graph Convolutional Capsule Regression (GCCR): A Model for Accelerated Filtering of Novel Potential Candidates for SARS-CoV-2 based on Binding Affinity	1
Inhibition of 2C Coxsackie B Virus Protein to Decrease Pathogenicity of Diabetes Mellitus Type 1	1
Discovery of Novel Compounds Targeting DJ-1 as Neuroprotectants for Parkinson’s Disease by Virtual Screening and In Silico Method	1
Network Pharmacology, Molecular Docking and Experimental Verification Revealing the Mechanism of Fule Cream against Childhood Atopic Dermatitis	1
Anti-tubercular Modelling via QSAR Approach, In Silico Design and Virtual Docking Screening of Designed Hypothetical Inhibitors Against DNA gyrase Protein	1
Bioactive Phytochemicals and Molecular Mechanisms of Artemisiae capillariae against Drug Induced Liver Injury based on Network Pharmacology	1
Pharmacophore Generation, Quantitative Structure-Activity Relationship (QSAR), and Molecular Dynamic Simulation of Newly Substituted N-(6- Chloro-3-cyano-4-phenyl-4H-chromen-2-yl)-2-(4-chloro-phenoxy)	1
Identification of Potential Inhibitors Against the TGF-β/BMPs-Activin Receptor- like Kinase 1 Signal Pathway	1
Revisiting the South Indian Traditional Plants against Several Targets of SARS-CoV-2 - An in silico Approach	1
Partial Order in Environmental Chemistry	1
Design and Biological Evaluation of 3-Aryl-4-alkylpyrazol-5-amines Based on the Target Fishing	1
Novel Computational Approaches to Developing Potential STAT4 Silencing siRNAs for Immunomodulation of Atherosclerosis	1
De-Novo Ligand Design against Mutated Huntington Gene by Ligand-based Pharmacophore Modeling Approach	1
Development of Potential Inhibitors for Human T-lymphotropic Virus Type I Integrase Enzyme: A Molecular Modeling Approach	1
Multi-Targeted Design and Development of Dihydroisoquinolines as Potent Antimalarials	1
Nitric Oxide Inhibition Assay and the Respective Target Identification of an Aptamer Designed to Control Atherosclerosis	1
Preface	1
Molecular Insights on Bioactive Compounds against Covid-19: A Network Pharmacological and Computational Study	1
In vitro and In silico Analysis of the Anti-diabetic and Anti-microbial Activity of Cichorium intybus Leaf extracts	1
Combined High Throughput Screening with QSAR Analysis Unravelling Potential Glyoxalase-I Inhibitors	1
Molecular Diversity Assessment using Chemotypes	1
Proton Hopping in Living Systems	1
Computational Search for Potential COVID-19 Drugs from Ayurvedic Medicinal Plants to Identify Potential Inhibitors against SARS-CoV-2 Targets	1

Design, Synthesis, Docking and Biological Evaluation of Novel 4-hydroxy Coumarin Derivatives	1
Computational Investigations of Coumarin Derivatives as Cyclindependent Kinase 9 Inhibitors Using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation	1
Prophylactic and Therapeutic Potential Zinc Metallodrugs Drug Discovery: Identification of SARS-CoV-2 Replication and Spike/ACE2 Inhibitors	1
Computational Prospecting for the Pharmacological Mechanism of Activity: HIV-1 Inhibition by Ixoratannin A-2	1
Quinic and Digallic acids from Pistacia atlantica Desf. Leaves Extracts as Potent Dual Effect Inhibitors against main Protease and RNA-dependent RNA Polymerase of SARS-CoV-2	1
An Integrative Informatics Approach to Explain the Mechanism of Action of N1-(Anthraquinon-2-yl) Amidrazones as BCR/ABL Inhibitors	1
Design Synthesis and in vitro Evaluation of Tacrine-flavone Hybrids as Multifunctional Cholinesterase Inhibitors for Alzheimer’s Disease	1
Effects of Smokeless Tobacco Samples from Tabuk Saudi Arabia on Nitric Oxide Production: A Potential Risk for Cancer and Cardiovascular Diseases	1
Construction of a Combined Hypoxia-related Genes Model for Hepatocellular Carcinoma Prognosis	1
The Custom R Group Enumeration with Various R Group Libraries at Designated Sites on Amphotericin B	1
In Silico Docking of Vitamin E Isomers on Transport Proteins	1
Prediction of Rhizoma Drynariae Targets in the Treatment of Osteonecrosis of the Femoral Head based on Network Pharmacology and Experimental Verification	1
COVID-19 Pandemic: How can Computer-assisted Methods help to Rein in this Global Menace?	1
Ligand-based Pharmacophore Model for Generation of Active Antidepressant- like Agents from Substituted 1,3,5 Triazine Class	1
In silico Approach and Molecular Docking Studies of Potent Bioactive Compounds of Carica papaya as Anti-breast Cancer Agents	1
Design, Synthesis, and Biological Evaluation of Quinoxaline Bearing Tetrahydropyridine Derivatives as Anticancer, Antioxidant, and Anti- Tubercular Agents	1
Schistosomal Sulfotransferase Interaction with Oxamniquine Involves Hybrid Mechanism of Induced-fit and Conformational Selection	1
Automatedin silicoEGFR Peptide Inhibitor Elongation using Self-evolving Peptide Algorithm	1
Design of Potential IKK-β Inhibitors using Molecular Docking and Molecular Dynamics Techniques for their Anti-cancer Potential	1