OOIR: Observatory of International Research

Papers

(The TQCC of Current Computer-Aided Drug Design is 3. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-11-01 to 2024-11-01.)

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	45
Synthesis, In silico and In vitro Analysis of Hydrazones as Potential Antituberculosis Agents	37
Synthesis, admetSAR Predictions, DPPH Radical Scavenging Activity, and Potent Anti-mycobacterial Studies of Hydrazones of Substituted 4-(anilino methyl) benzohydrazides (Part 2)	34
Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents	33
Synthesis, In silico and Biological Studies of Thiazolyl-2h-chromen-2-one Derivatives as Potent Antitubercular Agents	31
Synthesis and Anti-mycobacterium Study on Halo-substituted 2-aryl oxyacetohydrazones	31
Synthesis, SAR, In silico Appraisal and Anti-Microbial Study of Substituted 2-aminobenzothiazoles Derivatives	30
Some Flavolignans as Potent Sars-Cov-2 Inhibitors via Molecular Docking, Molecular Dynamic Simulations and ADME Analysis	17
Molecular Docking, Physicochemical Properties, Pharmacokinetics and Toxicity of Flavonoids Present in Euterpe oleracea Martius	14
Designing a Multi-epitope Vaccine against the SARS-CoV-2 Variant based on an Immunoinformatics Approach	14
Computer-Aided Detection System for the Classification of Non-Small Cell Lung Lesions using SVM	14
Synthesis, SAR, Molecular Docking and Anti-Microbial Study of Substituted N-bromoamido-2-aminobenzothiazoles	13
Structural Insights into the Molecular Design of ROS1 Inhibitor for the Treatment of Non-Small Cell Lung Cancer (NSCLC)	13
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, Molecular docking, Antioxidant, Anti-TB, and Potent MCF-7 Anticancer Studies of Novel Aryl-carbohydrazide Analogues	13
Anti-tumorigenic Efficacy of Tangeretin in Liver Cancer – An In Silico Approach	12
Computational Insight into the Mechanism of Action of DNA Gyrase Inhibitors; Revealing a New Mechanism	12
Antioxidant, Cytotoxic Activity and Pharmacokinetic Studies by Swiss Adme, Molinspiration, Osiris and DFT of PhTAD-substituted Dihydropyrrole Derivatives	12
In silico Insights on IL-6: A Potential Target for Multicentric Castleman Disease	12
Synthesis, Computational Analysis, Antimicrobial, Antioxidant, Trypan Blue Exclusion Assay, β-hematin Assay and Anti-inflammatory Studies of some Hydrazones (Part-I)	11
Prediction of Oral Acute Toxicity of Organophosphates Using QSAR Methods	10
Multi-objective Genetic Algorithm for De Novo Drug Design (MoGADdrug)	9
Elaboration of Novel TTK1 Inhibitory Leads via QSAR-Guided Selection of Crystallographic Pharmacophores Followed By In Vitro Assay	9
Targeting Peptidyl-prolyl Cis-trans Isomerase NIMA-interacting 1: A Structure-based Virtual Screening Approach to Find Novel Inhibitors	8
Structure-based Discovery of Narirutin as a Shikimate kinase Inhibitor with Anti-tubercular Potency	8

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	8
2D- and 3D-QSAR Modeling of Imidazole-Based Glutaminyl Cyclase Inhibitors	8
Synthesis and Anti-HCV Activities of 18β-Glycyrrhetinic Acid Derivatives and Their In-Silico ADMET Analysis	7
Repurposing of Auranofin Against Bacterial Infections: An In silico and In vitro Study	7
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	6
Molecular Dynamics Assisted Mechanistic Insight of Val430-Ala Mutation of Rv1592c Protein in Isoniazid Resistant Mycobacterium Tuberculosis	6
Exploration of Diosmin to Control Diabetes and Its Complications-an In Vitro and In Silico Approach	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
Development of a Lung Cancer Model in Wistar Rat and In Silico Screening of its Biomarkers	6
Design, Synthesis and In Vitro Biological Evaluation of Pyridine, Thiadazole, Benzimidazole and Acetyl Thiophene Analogues as Anti Tubercular Agents Targeting Enzyme Inh A	6
Screening of Antibiotics Against β-amyloid as Anti-amyloidogenic Agents: A Drug Repurposing Approach	6
Phenanthridine Sulfonamide Derivatives as Potential DPP-IV Inhibitors: Design, Synthesis and Biological Evaluation	6
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	5
Identification of Key Features of CNS Drugs Based on SVM and Greedy Algorithm	5
Lepidine B from Lepidium sativum Seeds as Multi-Functional Anti- Alzheimer’s Disease Agent: In Vitro and In Silico Studies	5
Characterization of the Trypanosoma brucei Pteridine Reductase Active- Site using Computational Docking and Virtual Screening Techniques	5
Screening of Drug Efficacy of Rosmarinic Acid Derivatives as Aurora Kinase Inhibitors by Computer-Aided Drug Design Method	5
Some Comments on the Three-Pronged Chemobiodescriptor Approach to QSAR- A Historical View of the Emerging Integration	5
Computational Analysis of Bacopa monnieri (L.) Wettst. Compounds for Drug Development against Neurodegenerative Disorders	5
Molecular Modeling and Docking of Aquaporin Inhibitors to Reveal New Insights into Schistosomiasis Treatment	5
Cluster Analysis of Coronavirus Sequences using Computational Sequence Descriptors: With Applications to SARS, MERS and SARS-CoV-2 (CoVID-19)	5
Structure-guided Design and Optimization of small Molecules as Pancreatic Lipase Inhibitors using Pharmacophore, 3D-QSAR, Molecular Docking, and Molecular Dynamics Simulation Studies	5
A Comparative Analytical Review on Machine Learning Methods in Drugtarget Interactions Prediction	4
In silico Study and Solvent-free one-pot Synthesis of Tetrahydropyrimidine derivatives by Mechanochemistry Approach for Targeting Human Neutrophil Elastase against Lung Cancer	4
Identification of Novel Cyclin A2 Binding Site and Nanomolar Inhibitors of Cyclin A2-CDK2 Complex	4
Proteomic Analysis of Medicinal Plant Calotropis Gigantea by In Silico Peptide Mass Fingerprinting	4
Design and Synthesis of New JAK1 Inhibitors based on Sulfonamide- Triazine Conjugates	4
A New Class of Coumate Benzimidazole Hybrids as BRCA 1 Mimetics Through Unconventional Binding Mode; Synthesis and Preliminary Cytotoxicity Screening	4
Designing Novel Teduglutide Analogues with Improved Binding Affinity: An In Silico Peptide Engineering Approach	4
Design and In-silico Screening of Peptide Nucleic Acid (PNA) Inspired Novel Pronucleotide Scaffolds Targeting COVID-19	4
Integrating Bioinformatics and Network Pharmacology to Explore the Therapeutic Target and Molecular Mechanisms of Schisandrin on Hypertrophic Cardiomyopathy	4
Interactions of Flavone and Steroid from A. subintegra as Potential Inhibitors for Porcine Pancreatic Lipase	4
Structure-based in silico and in vitro Analysis Reveals Asiatic Acid as Novel Potential Inhibitor of Mycobacterium tuberculosis Maltosyl Transferase	4
Large-scale Prediction of Drug-Protein Interactions Based on Network Information	4
Investigation of New Inhibitors of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) by Virtual Screening with Antibacterial Assessment	4
Screening of Inhibitors against Idiopathic Pulmonary Fibrosis: Few-shot Machine Learning and Molecule Docking based Drug Repurposing	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
Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on HeLa Cancer Cell Lines	4
Construction and Investigation of circRNA-associated ceRNA Regulatory Network in Molecular Subtypes of Breast Cancer	4
Design Synthesis and in vitro Evaluation of Tacrine-flavone Hybrids as Multifunctional Cholinesterase Inhibitors for Alzheimer’s Disease	4
The Interaction of Isoflavone Phytoestrogens with ERα and ERβ by Molecular Docking and Molecular Dynamics Simulations	3
Identification of Potential Drug Therapy for Dermatofibrosarcoma Protuberans with Bioinformatics and Deep Learning Technology	3
DTIP: A Comparative Analytical Framework for Chemogenomic Drugtarget Interactions Prediction	3
In Silico Design of Novel Sirtuin 1 Enzyme Activators for the Treatment of Age-related Diseases and Life Span	3
In silico Approach for Exploring the Role of AT1R Polymorphism on its Function, Structure and Drug Interactions	3
Combined CADD and Virtual Screening to Identify Novel Nonpeptidic Falcipain-2 Inhibitors	3
Design, Synthesis, and Biological Evaluation of Quinoxaline Bearing Tetrahydropyridine Derivatives as Anticancer, Antioxidant, and Anti- Tubercular Agents	3
A Fuzzy System Classification Approach for QSAR Modeling of α- Amylase and α-Glucosidase Inhibitors	3
Computational Evidence Based Perspective on the Plausible Repositioning of Fluoroquinolones for COVID-19 Treatment	3

Methylaervine as Potential Lead Compound Against Cervical Carcinoma: Pharmacologic Mechanism Prediction based on Network Pharmacology	3
Identification of Small Inhibitors for Human Metadherin, an Oncoprotein, through in silico Approach	3
A Review on Pharmacokinetics Properties of Antiretroviral Drugs to Treat HIV-1 Infections	3
In silico Studies, Synthesis and Antitubercular Activity of Some Novel Quinoline - Azitidinone Derivatives	3
Construction of a Combined Hypoxia-related Genes Model for Hepatocellular Carcinoma Prognosis	3
Synthesis and In Silico Studies of C-4 Substituted Coumarin Analogues as Anticancer Agents	3
Searching for Potential Novel BCR-ABL Tyrosine Kinase Inhibitors Through G-QSAR and Docking Studies of Some Novel 2-Phenazinamine Derivatives	3
Employment of Quality by Design Approach via Response Surface Methodology to Optimize and Develop Modified-release Formulation of Hydrochlorothiazide	3
Network Pharmacological Study of Compound Kushen Injection in Esophageal Cancer	3
DFT based Computational Methodology of IC50 Prediction	3
Clustering of Zika Viruses Originating from Different Geographical Regions using Computational Sequence Descriptors	3
Identification of Antimycobacterial Agent Using In Silico Virtual Screening, ADME Prediction, Docking, and Molecular Dynamics Simulations Approach	3
Molecular Docking Studies of Glycyrrhetinic Acid Derivatives as Anti-Colorectal Cancer Agents	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