Current Computer-Aided Drug Design

Article	Citations
Rational Design of Dual Inhibitors for Alzheimer's Disease: Insights from Computational Screening of BACE1 and GSK-3β	46
Study on the Mechanism of Action of the Traditional Chinese Medical Prescription Gushukang in Treating Osteoporosis Based on Network Pharmacology and Experimental Verification	41
Exploring the Molecular Mechanism by which Kaempferol Attenuates Sepsis-related Acute Respiratory Distress Syndrome Based on Network Pharmacology and Experimental Verification	37
Molecular Generation, QSAR, and Molecular Dynamic Simulation Studies for Virtual Screening of DNA Polymerase Theta Inhibitors	19
Qi-Gui-Jian-Gu Decoction Accelerates Osteogenesis and Fracture Healing by Activating the Wnt/β-Catenin Signaling Pathway	19
Hedyotis diffusa Willd and Astragalus membranaceus May Exert Anti-colon Cancer Effects by Affecting AKTI Expression, as Determined by Network Pharmacology and Molecular Docking	18
Study on the Effect of Pogostemon Cablin Benth on Skin Aging Based on Network Pharmacology	18
Uncovering the Mechanisms of Cinnamic Acid Treating Diabetic Nephropathy Based on Network Pharmacology, Molecular Docking, and Experimental Validation	17
Synthesis and in-silico Studies of 4-phenyl thiazol-2-amine Derivatives as Putative Anti-breast Cancer Agents	16
Integrated Bioinformatics Analysis and Target Drug Prediction of Inflammatory Bowel Disease Co-existent Diabetes Mellitus	14
In vivo, in vitro and Molecular Modelling Analysis of Isoquercetin, Roseoside, Coreximine, Anonaine, and Arianacin Molecules	13
Methodological Verification-based Screening of the Representative Ingredients for Traditional Chinese Medicine: Taking Astragalus as an Example for Interfering with Cervical Cancer	13
Synthesis, Molecular Modeling and Biological Evaluation of Novel Trifluoromethyl Benzamides as Promising CETP Inhibitors	11
Berberine Ameliorates High-fat-induced Insulin Resistance in HepG2 Cells by Modulating PPARs Signaling Pathway	10
Computational Evaluation of Punica granatum Leaf Phytochemicals against Multi-drug Resistant E. coli: Molecular Docking, ADMET, MD Simulation, and DFT Studies	9
Hybrid Class Balancing Approach for Chemical Compound Toxicity Prediction	9
Designing and Evaluation of a Novel IL-1RA Fusion Cytokine to Enhance the Pharmacokinetics and Receptor Affinity for Better Therapeutic Intervention in Inflammatory Disorders	9
In-silico Assessment of Polyherbal Oils as Anti-diabetic Therapeutics	9
Discovery of Novel PTP1B Inhibitors by High-throughput Virtual Screening	8
Efficacy and Safety of PARP Inhibitor Therapy in Advanced Ovarian Cancer: A Systematic Review and Network Meta-analysis of Randomized Controlled Trials	7
Structural Insight into the Binding Pattern and Interaction Mechanism of Antagonist MCC950 and Agonist BMS986299 with NLRP3 by Molecular Dynamics Simulation	7
Status and Prospects of Research on Deep Learning-based De Novo Generation of Drug Molecules	7
Molecular Mechanism and Structure-activity Relationship of the Inhibition Effect between Monoamine Oxidase and Selegiline Analogues	7
Discovery of Polyphenolic Compounds from Mangifera indica as Potent Therapeutics for Strongyloides stercoralis Infection via Computer-aided Drug Design	6
Flavonoids and Organic Acids Affect Phase II Metabolism based on the Regulation of UGT1A1 Expression and Function	6

Automatedin silicoEGFR Peptide Inhibitor Elongation using Self-evolving Peptide Algorithm	6
Exploring Natural Compounds Targeting PD-L1 and STAT3: Toxicogenomic Analysis, Virtual Screening, Molecular Docking, ADMET Evaluation, and Biological Activity Prediction	6
MDO: A Computational Protocol for Prediction of Flexible Enzyme-ligand Binding Mode	6
Molecular Docking and ADMET Analysis Strategy-Based Stability Indicating RP-HPLC-PDA Method Development and Validation of Toremifene	6
Identification of Essential Genes and Drug Discovery in Bladder Cancer and Inflammatory Bowel Disease via Text Mining and Bioinformatics Analysis	6
Exploring the Mechanism of Centipeda minima in Treating Nasopharyngeal Carcinoma Based on Network Pharmacology	5
Computer-aided Design of Wide-spectrum Coronavirus Helicase NSP13 Cage Inhibitors: A Molecular Modelling Approach	5
3D-QSAR, Pharmacophore Modeling, ADMET and DFT Studies of Halogenated Conjugated Dienones as Potent MAO-B Inhibitors	5
HOXC-AS1: A Key Biomarker for Prognosis and Immunotherapy in Lung Adenocarcinoma	5
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	5
Antidepressant Properties of a Four-compound Cocktail Identified from Si-Ni-San by HIF-1 Pathway Modulation	5
Some Comments on the Three-Pronged Chemobiodescriptor Approach to QSAR- A Historical View of the Emerging Integration	5
The Diagnostic Features of Peripheral Blood Biomarkers in Identifying Osteoarthritis Individuals: Machine Learning Strategies and Clinical Evidence	5
Amalgamated Pharmacoinformatics Study to Investigate the Mechanism of Xiao Jianzhong Tang against Chronic Atrophic Gastritis	5
Design and In-silico Screening of Peptide Nucleic Acid (PNA) Inspired Novel Pronucleotide Scaffolds Targeting COVID-19	4
Graph Convolutional Capsule Regression (GCCR): A Model for Accelerated Filtering of Novel Potential Candidates for SARS-CoV-2 based on Binding Affinity	4
In silico Analysis of Natural Inhibitors against HPV E6 Protein	4
Computer Simulation for Effective Pharmaceutical Kinetics and Dynamics: A Review	4
An Integrative Informatics Approach to Explain the Mechanism of Action of N1-(Anthraquinon-2-yl) Amidrazones as BCR/ABL Inhibitors	4
Prediction of the Molecular Mechanism of Corni Fructus-Epimedii Folium- Rehmanniae Radix Praeparata in the Treatment of Postmenopausal Osteoporosis based on Network Pharmacology and Molecular Docking	4
Acknowledgements to Reviewers	4
Potential Aromatase Inhibitors from Centella asiatica with Non-synonymous SNPS - A Computational Approach	4
Exploration of Pharmacological Mechanisms of Dapagliflozin against Type 2 Diabetes Mellitus through PI3K-Akt Signaling Pathway based on Network Pharmacology Analysis and Deep Learning Technology	4
Multi-objective Genetic Algorithm for De Novo Drug Design (MoGADdrug)	4
An In silico Study on B-cell Epitope Mapping of Acinetobacter baumannii Outer Membrane Protein K	4
Preface	4
Mechanism of Shenfu Injection in Treating Ischemic Stroke Elucidated using Network Pharmacology and Experimental Validation	4
Exploring the Molecular Mechanism of HongTeng Decoction against Inflammation based on Network Analysis and Experiments Validation	4
Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on HeLa Cancer Cell Lines	4
Discovery of a Potential Allosteric Site in the SARS-CoV-2 Spike Protein and Targeting Allosteric Inhibitor to Stabilize the RBD Down State using a Computational Approach	4
Synthesis and In Silico Studies of C-4 Substituted Coumarin Analogues as Anticancer Agents	4
Optimizing the Extraction of Polyphenols from the Bark of Terminalia arjuna and an In-silico Investigation on its Activity in Colorectal Cancer	3
Lead Generation for Human Mitotic Kinesin Eg5 Using Structure-based Virtual Screening and Validation by In-vitro and Cell-based Assays	3
Construction and Investigation of circRNA-associated ceRNA Regulatory Network in Molecular Subtypes of Breast Cancer	3
In Silico Identification of Emblica officinalis Compounds Inhibiting Thermolabile Hemolysin from Vibrio alginolyticus in Shrimp	3
Structure-based in silico and in vitro Analysis Reveals Asiatic Acid as Novel Potential Inhibitor of Mycobacterium tuberculosis Maltosyl Transferase	3
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)	3
Advances in Computational Approaches for Drug Discovery and Design	3
Identification of a ceRNA Network Regulating Malignant Transformation of Isocitrate Dehydrogenase Mutant Astrocytoma: An Integrated Bioinformatics Study	3
Molecular Docking, Physicochemical Properties, Pharmacokinetics and Toxicity of Flavonoids Present in Euterpe oleracea Martius	3
Design, In silico Screening, Synthesis, Characterisation and DFT-based Electronic Properties of Dihydropyridine-based Molecule as L-type Calcium Channel Blocker	3
Synthesis and Molecular Simulation Studies of Mandelic Acid Peptidomimetic Derivatives as Aminopeptidase N Inhibitors	3
The Therapeutic Effect and Potential Pharmacological Mechanisms of Ding-Zhi-Xiao-Wan on Depression were Investigated by Meta-analysis, Network Pharmacology and Molecular Docking	3
Identification of Antimycobacterial Agent Using In Silico Virtual Screening, ADME Prediction, Docking, and Molecular Dynamics Simulations Approach	3
Chemical Composition, In vitro and In silico Evaluation of Essential Oil from Ocimum tenuiflorum and Coriandrum sativum Linn for Lung Cancer	3
Network Pharmacology and In Vivo Experimental Verification of the Mechanism of the Qing'e Pill for Treating Intervertebral Disc Degeneration	3
Insights to Design New Drugs against Human African Trypanosomiasis Targeting Rhodesain using Covalent Docking, Molecular Dynamics Simulations, and MM-PBSA Calculations	3
Molecular Docking and In vitro Analysis of Fagonia Cretica and Berberis Lyceum Extracts Against Brucella Melitensis	3
Banxia Xiexin Decoction Prevents HT22 Cells from High Glucose-induced Neurotoxicity via JNK/SIRT1/Foxo3a Signaling Pathway	3
Insights into the Molecular Mechanisms of Bushen Huoxue Decoction in Breast Cancer via Network Pharmacology and in vitro experiments	3

Graph-DTI: A New Model for Drug-target Interaction Prediction Based on Heterogenous Network Graph Embedding	3
A Comparative Analytical Review on Machine Learning Methods in Drugtarget Interactions Prediction	3
Synthesis, Docking Study of Some Novel Chromeno[4',3'-b]Pyrano [6,5-d]Pyrimidine Derivatives Against COVID-19 Main Protease (Mpro) (6LU7, 6M03)	3
In silico Study on Natural Chemical Compounds from Citric Essential Oils as Potential Inhibitors of an Omicron (BA.1) SARS-CoV-2 Mutants’ Spike Glycoprotein	3
Large-scale Prediction of Drug-Protein Interactions Based on Network Information	3
Synthesis, Biological Evaluation, Molecular Docking Studies and ADMET Prediction of Oxindole-based Hybrids for the Treatment of Tuberculosis	3
Molecular Mechanism of Caulis Spatholobi in the Treatment of Chronic Myeloid Leukemia based on Network Pharmacology and Experimental Verification	3
Design, Synthesis, Biological and in silico Evaluation of Novel Indazole-pyridine Hybrids for the Treatment of Breast Cancer	3
A Rationalized Approach to Design and Discover Novel Non-steroidal Derivatives through Computational Aid for the Treatment of Prostate Cancer	3
Designing a Novel di-epitope Diphtheria Vaccine: A Rational Structural Immunoinformatics Approach	3
The Determination of Molecular and Toxicological Mechanisms of Cucurbitacin E in Model Organism Drosophila melanogaster and Various Cancer Cell Lines: Molecular Modelling, Docking and Dynamic Simulati	3
Designing Drug Delivery Vehicles based on N-(2-Hydroxypropyl) Methacrylamide	3
Acknowledgements to Reviewers	3
To Explore the Mechanism of Maiwei Dihuang Decoction in the Treatment of Non-small Cell Lung Cancer based on Network Pharmacology Combined with LC-MS	2
Targeted Therapy of Tumors and Cancer Stem Cells based on Oxidant-regulated Redox Pathway and its Mechanism	2
Identification of Novel Peptides as Potential Modulators of Aβ42 Amyloidogenesis: An in silico Approach	2
Potential Mechanism by which Eriodictyol Protects against Doxorubicininduced Cardiotoxicity based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation	2
WSHNN: A Weakly Supervised Hybrid Neural Network for the Identification of DNA-Protein Binding Sites	2
Prescription Data Mining and Network Pharmacology Study of 1152 Patients with Rectal Prolapse using Traditional Chinese Medicine	2
The Potential Roles of Ficus carica Extract in the Management of COVID-19 Viral Infections: A Computer-aided Drug Design Study	2
Network Pharmacology-based and Molecular Docking Combined with GEO Gene Chips to Investigate the Potential Mechanism of Duhuo Jisheng Decoction against Rheumatoid Arthritis	2
Astragaloside IV Overcomes Anlotinib Resistance in Non-small Cell Lung Cancer through miR-181a-3p/UPR-ERAD Axis	2
Mechanism of the Effect of Scopolamine on Breast Cancer: Determination by Network Pharmacology and Bioinformatics	2
Network Pharmacology and Molecular Docking Integrated with Molecular Dynamics Simulations Investigate the Pharmacological Mechanism of Yinchenhao Decoction in the Treatment of Non-alcoholic Fatty Live	2
Design of Multitarget Natural Products Analogs with Potential Anti-Alzheimer’s Activity	2
Anti-tumorigenic Efficacy of Tangeretin in Liver Cancer – An In Silico Approach	2
miR-584-5p is a New Potential Prognostic Biomarker in Head and Neck Squamous Cell Carcinoma	2
Lepidine B from Lepidium sativum Seeds as Multi-Functional Anti- Alzheimer’s Disease Agent: In Vitro and In Silico Studies	2
Targets and Mechanisms of Xuebijing in the Treatment of Acute Kidney Injury Associated with Sepsis: A Network Pharmacology-based Study	2
Exploring the Potential Mechanisms of Danshen for the Treatment of Ulcerative Colitis based on Serum Pharmacochemistry, Gene Expression Profiling, and Network Pharmacology: Regulation of Cell Apoptosi	2
A Review on Pharmacokinetics Properties of Antiretroviral Drugs to Treat HIV-1 Infections	2
Unearthing Insights into Metabolic Syndrome by Linking Drugs, Targets, and Gene Expressions Using Similarity Measures and Graph Theory	2
Computational Investigations of Coumarin Derivatives as Cyclindependent Kinase 9 Inhibitors Using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation	2
An Enhanced Computational Approach Using Multi-kernel Positive Unlabeled Learning for Predicting Drug-target Interactions	2
A Fuzzy System Classification Approach for QSAR Modeling of α- Amylase and α-Glucosidase Inhibitors	2
AI-based Virtual Screening of Traditional Chinese Medicine and the Discovery of Novel Inhibitors of TCTP	2
EGFR Kinase Inhibiting Amino-enones for Breast Cancer; CADD Approach	2
Tacrolimus and Azole Derivatives of Agricultural and Human Health Importance: Prediction of ADME Properties	2
Design of New Aromatic Tertiary Amine-based as Butyrylcholinesterase Inhibitors Relying on Molecular Docking, ADME-Tox and Molecular Dynamics	2
In silico Approach and Molecular Docking Studies of Potent Bioactive Compounds of Carica papaya as Anti-breast Cancer Agents	2
Investigation on the Anticancer Activity of [6]-Gingerol of Zingiber officinale and its Structural Analogs against Skin Cancer	2
Pyrrolopyridine and Isoindole as Potential Anticonvulsant Agents: Design, Synthesis, and Pharmacological Evaluation	2
Synthesis, Molecular docking, Antioxidant, Anti-TB, and Potent MCF-7 Anticancer Studies of Novel Aryl-carbohydrazide Analogues	2
Design, Synthesis, Antitumor Activity Evaluation, and Molecular Dynamics Simulation of Some 2-Aminopyrazine Derivatives	2
Effect of the Intramolecular Hydrogen Bond on the Active Metabolite Analogs of Leflunomide for Blocking the Plasmodium falciparum Dihydroorotate Dehydrogenase Enzyme: QTAIM, NBO, and Docking Study	2
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	2
Network Pharmacology Combined with GEO Analysis of the Mechanism of Qing-Jin-Hua-Tan Decoction in the Treatment of Non-small Cell Lung Cancer	2
Screening of the Prodiginine Molecules as BH3-Mimetics against the Developed Bcl-2 Antiapoptotic Chemotherapeutic Resistance: A Molecular Docking and ADMET Study Supported by Molecular Dynamics Simula	2
Exploring the Mechanism of Buyang Huanwu Decoction Alleviating Restenosis by Regulating VSMC Phenotype Switching and Proliferation by Network Pharmacology and Molecular Docking	2
Mechanisms of Compound Sophora flavescens (Kushen) Decoction for the Treatment of Ulcerative Colitis based on Network Pharmacology and Molecular Docking Technology	2
Screening of Drug Efficacy of Rosmarinic Acid Derivatives as Aurora Kinase Inhibitors by Computer-Aided Drug Design Method	2
Molecular Docking and Molecular Dynamics Simulation of New Potential JAK3 Inhibitors	2
Network Pharmacology and Molecular Docking to Explore the Mechanism of Compound Qilian Tablets in Treating Diabetic Retinopathy	2
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	2
Effects of Smokeless Tobacco Samples from Tabuk Saudi Arabia on Nitric Oxide Production: A Potential Risk for Cancer and Cardiovascular Diseases	2
Discovery of Novel Compounds Targeting DJ-1 as Neuroprotectants for Parkinson’s Disease by Virtual Screening and In Silico Method	2
Construction of a Combined Hypoxia-related Genes Model for Hepatocellular Carcinoma Prognosis	2
The Active Ingredients and Mechanisms of Xuefuzhuyu Pills in Treating Hyperprolactinemia Caused by Antipsychotics based on UHPLCQ-TOF-MS/MS, Network Pharmacology, and Molecular Docking Validation	2
Exploration of Fingerprints and Data Mining-based Prediction of Some Bioactive Compounds from Allium sativum as Histone Deacetylase 9 (HDAC9) Inhibitors	2
Proton Hopping in Living Systems	1
Identification of Potent SFRP1 Inhibitors for Colorectal Cancer using a Comprehensive Computational Approach	1
Synthesis, Computational Analysis, Antimicrobial, Antioxidant, Trypan Blue Exclusion Assay, β-hematin Assay and Anti-inflammatory Studies of some Hydrazones (Part-I)	1
Evaluation of the Mechanism of Sinomenii Caulis in Treating Ulcerative Colitis based on Network Pharmacology and Molecular Docking	1
DeepTransformer: Node Classification Research of a Deep Graph Network on an Osteoporosis Graph based on GraphTransformer	1
Comprehensive In Silico Analysis of Uncaria Tomentosa Extract: Chemical Profiling, Antioxidant Assessment, and CLASP Protein Interaction for Drug Design in Neurodegenerative Diseases	1
Cluster Analysis of Coronavirus Sequences using Computational Sequence Descriptors: With Applications to SARS, MERS and SARS-CoV-2 (CoVID-19)	1
Identification of Potential Inhibitors Against the TGF-β/BMPs-Activin Receptor- like Kinase 1 Signal Pathway	1
Computational Insight into the Mechanism of Action of DNA Gyrase Inhibitors; Revealing a New Mechanism	1
Discovery of Two GSK3β Inhibitors from Sophora flavescens Ait. using Structure-based Virtual Screening and Bioactivity Evaluation	1
Molecular Docking, ADMET Analysis and Molecular Dynamics (MD) Simulation to Identify Synthetic Isoquinolines as Potential Inhibitors of SARS-CoV-2 MPRO	1
Isolation and Characterization of Leishmanial Adenine Aminohydrolase as a Drug Target	1
Molecular Modelling of Resveratrol Derivatives with SIRT1 for the Stimulation of Deacetylase Activity	1
Targeting the Ubiquitin-conjugating Enzyme for Oral Squamous Cell Carcinoma Therapy: Discovering Natural Inhibitors	1
Melianone inhibits Secreted Aspartic Proteases (SAP), a Virulence Factor During Hyphal Formation in Candida albicans	1
Anti-inflammatory and Anti-arthritic Properties of Mucuna gigantea Plant Extracts: Establishing by Molecular Docking Study	1
Identification of Multi-kinase Allosteric Inhibitors of Oncogenic Targets EGFR1, PI3K, and BRAF Kinase	1
Unveiling the Anti-convulsant Potential of Novel Series of 1,2,4-Triazine- 6H-Indolo[2,3-b]quinoline Derivatives: In Silico Molecular Docking, ADMET, DFT, and Molecular Dynamics Exploration	1
Assessment of Anticholinergic and Antidiabetic Properties of Some Natural and Synthetic Molecules: An In vitro and In silico Approach	1
Advances in Drug Discovery and Design using Computer-aided Molecular Modeling	1
A New Optimized Hybridization Approach for in silico High Throughput Molecular Docking on FPGA Platform	1

Acknowledgements to Reviewers	1
Synthesis and Anti-HCV Activities of 18β-Glycyrrhetinic Acid Derivatives and Their In-Silico ADMET Analysis	1
Novel Toxin-antitoxin System Xn-mazEF from Xenorhabdus nematophila: Identification, Characterization and Functional Exploration	1
Relevance of Machine Learning to Predict the Inhibitory Activity of Small Thiazole Chemicals on Estrogen Receptor	1
Network Pharmacology, Molecular Docking and Experimental Verification Revealing the Mechanism of Fule Cream against Childhood Atopic Dermatitis	1
Identification and Investigation of Chalcone Derivatives as Calcium Channel Blockers: Pharmacophore Modeling, Docking Studies, In vitro Screening, and 3D-QSAR Analysis	1
Application of Molecular Docking for the Development of Improved HIV-1 Reverse Transcriptase Inhibitors	1
Preface	1
Screening of Antibiotics Against β-amyloid as Anti-amyloidogenic Agents: A Drug Repurposing Approach	1
Hybrid Analogues of Hydrazone and Phthalimide: Design, Synthesis, In vivo, In vitro, and In silico Evaluation as Analgesic Agents	1
In-silico Investigation of Ginseng Phytoconstituents as Novel Therapeutics Against MAO-A	1
Repurposing of Compounds from Streptomyces spp. as Potential Inhibitors of Aminoacyltransferase FemA: An Essential Drug Target against Drug-resistant Staphylococcus aureus	1
Novel 1-H Phenyl Benzimidazole Derivatives for IBD Therapy - An in-vitro and in-silico Approach to Evaluate its Effects on the IL-23 Mediated Inflammatory Pathway	1
Exploring the Mechanism of the Baishao Luoshi Formula against Poststroke Spasticity by Network Pharmacology and Experimental Validation	1
Designing a Multi-epitope Vaccine against the SARS-CoV-2 Variant based on an Immunoinformatics Approach	1
Identification of Potential Inhibitors of PDE5 based on Structure-based Virtual Screening Approaches	1
Integrating Bioinformatics and Network Pharmacology to Explore the Therapeutic Target and Molecular Mechanisms of Schisandrin on Hypertrophic Cardiomyopathy	1
Computational Analysis of Bacopa monnieri (L.) Wettst. Compounds for Drug Development against Neurodegenerative Disorders	1
Identification of Small Inhibitors for Human Metadherin, an Oncoprotein, through in silico Approach	1
Computational Evidence Based Perspective on the Plausible Repositioning of Fluoroquinolones for COVID-19 Treatment	1
Identification of Pim-1 Kinase Inhibitors by Pharmacophore Model, Molecular Docking-based Virtual Screening, and Biological Evaluation	1
Accelerating Rheumatoid Arthritis Drug Repurposing: A Computational Approach	1
Mechanisms Underlying the Attenuating Effects of Bugantang on Liver Fibrosis based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation	1
Repurposing of Auranofin Against Bacterial Infections: An In silico and In vitro Study	1
PyComp: A Versatile Tool for Efficient Data Extraction, Conversion, and Management in High-throughput Virtual Drug Screening	1
Design and Synthesis of New JAK1 Inhibitors based on Sulfonamide- Triazine Conjugates	1
A Reverse Structure-based Design of HPV E7 Inhibitor	1
Key Targets and Molecular Mechanisms of Active Volatile Components of Rabdosia rubescens in Gastric Cancer Cells	1
Decoding the Knacks of Ellagitannin Lead Compounds to Treat Nonalcoholic Fatty Liver Disease using Computer-aided Drug Designing	1
Discovery of Novel Pyrimidine Based Small Molecule Inhibitors as VEGFR-2 Inhibitors: Design, Synthesis, and Anti-cancer Studies	1
Molecular Docking, QSAR and Microscopic Studies of Anti-trypanosomal Compounds from the Pathogen Box	1
Predicting Antitumor Activity of Anthrapyrazole Derivatives using Advanced Machine Learning Techniques	1
Design Synthesis and in vitro Evaluation of Tacrine-flavone Hybrids as Multifunctional Cholinesterase Inhibitors for Alzheimer’s Disease	1
Exploring the Potential Molecular Mechanism of the Shugan Jieyu Capsule in the Treatment of Depression through Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation	1
Synthesis, Characterization, ‘ADMET-SAR’ Prediction, DPPH Assay, and Anti-Mycobacterium Study of 4-[(substituted benzyl) amino]benzo hydrazides and its Hydrazones as the Acyl-CoA Carboxylase, AccD5 In	1
In Silico Design of Novel Sirtuin 1 Enzyme Activators for the Treatment of Age-related Diseases and Life Span	1
Prediction Factors for Quality Risks in the Pharmaceutical Development of Tablets Bisoprolol Fumarate with Indapamide	1
The Possibility of Polygonum cuspidatum against Osteoarthritis based on Network Pharmacology	1
Revisiting the South Indian Traditional Plants against Several Targets of SARS-CoV-2 - An in silico Approach	1
Molecular Insights on Bioactive Compounds against Covid-19: A Network Pharmacological and Computational Study	1