OOIR: Observatory of International Research

Papers

(The TQCC of Journal of Computational Biophysics and Chemistry 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 2021-04-01 to 2025-04-01.)

Article	Citations
Multi-Epitope Vaccine Design Targeting O6-methylguanine-DNA methyltransferase (MGMT) in Glioblastoma Multiforme	60
Adenine Quadruplexes Show Surprising Stability: Potential Implications for SARS-CoV-2	47
Dual Therapeutic Potential of Novel Cornallegic acid: In Vitro Anti-Inflammatory and ROS Suppression with Computational Insights from Docking, ADMET, and DFT Studies	45
Structural Modification of BODIPY Molecules with Outstanding Photovoltaic Properties for Organic Solar Cells	38
A Geometric Complementarity-Based Tool for Protein–Protein Docking	34
Predicting Selective Sensing Capability of Armchair Graphene Nanoribbon toward Hydrogen Halide Gases: A Density-of-State Analysis	32
Synthesis, Characterization, Density Functional Theory, Monte Carlo, and Molecular Dynamics Simulations of [Ni(Ii)(Tpy)₂] Metal Organic Framework and Congo Red Dye Application	22
Theoretical Investigation of Excited-State Intramolecular Double-Proton Transfer Mechanism of Substituent Modified 1, 3-Bis (2-Pyridylimino)-4,7-Dihydroxyisoindole in Dichloromethane Solution	20
A Comprehensive Journey of a Vanillic Aldehyde-Chloroaniline Schiff Base from Solvent-Free Synthesis to Electronic Structure, In Silico and In Vitro Biological Analysis	20
Evaluating Natural Compounds as Inhibitors of Lipopolysaccharide Biosynthesis in Acinetobacter baumannii: A Comprehensive Method Employing Molecular Docking and Dynamics Simulations	18
Evaluating the MreB-Binding Prospects of Proposed Antibacterial Peptides through Molecular Modeling and Simulations	18
Uncovering new hits against Lysine Demethylase (LSD1) using dual 3D pharmacophores and multi-tier rational screening	17
Deep Sequence Models for Ligand-Based Virtual Screening	15
Signatures of Quantum Interference in the Time Dependence of Charge Transfer in Donor–Bridge–Acceptor Molecules	15
Virtual Screening and Molecular Docking Analysis of Degradation Products of Curcumin as Inhibitors of EGFR	15
In Silico Studies of (Z)-3-(2-Chloro-4-Nitrophenyl)-5-(4-Nitrobenzylidene)-2-Thioxothiazolidin-4-One Derivatives as PPAR-γ Agonist: Design, Molecular Docking, MM-GBSA Assay, Toxicity Prediction	14
Investigating Enzyme Biochemistry by Deep Learning: A Computational Tool for a New Era	12
Computational Approach to Identify the Key Genes for Invasive Lobular Carcinoma (ILC) Diagnosis and Therapies	11
Balanced QSAR and Molecular Modeling to Identify Structural Requirements of Imidazopyridine Analogues as Anti-infective Agents Against Trypanosomiases	11
Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight	11
Evidence for an N-Halohistidyl Intermediate in the Catalytic Cycle of Vanadium Chloroperoxidase (VCPO) and an Artificial Enzyme Derived from VCPO: A Computational Investigation	11
Exploring the Optical and Photovoltaic Changeover for Carbazole-Bridge Push-Pull Switches Against Their Local Excitations and Charge Transfers	11
Design, Synthesis, Spectroscopic Characterization, Molecular Docking and Biological Evaluation of 9H-Carbazole Linked 4-Nitrophenol: A DFT Approach	10
Exploring the Molecular Impact of Achillea arabica on Hepatocellular Carcinoma: A Computational Study	10
In Vivo and In Silico Molecular Modeling Studies of Newly Synthesized Pyrazoles for Their Anti-Inflammatory and Analgesic Properties	10

Investigating The Chemical Diversity of Herg Inhibitors Using Cheminformatics and Machine Learning	9
Application of Reverse Vaccinology and Immunoinformatics to Design a Multitope Vaccine Against Gastrointestinal Cancer-Inducing Cryptosporidium Parvum	9
Targeting Epigenetic Regulators Using Machine Learning: Potential Sirtuin 2 Inhibitors	9
Computational Discovery of SARS-CoV-2 NSP 16 Drug Candidates Based on Pharmacophore Modeling and Molecular Dynamics Simulation	9
Geographical, Molecular, and Computational Analysis of Migraine-Causing Genes	9
Feature Selection and Classification Technique for Predicting Lymph Node Metastasis of Papillary Thyroid Carcinoma	9
Accurate Modeling of RNA Hairpins Through the Explicit Treatment of Electronic Polarizability with the Classical Drude Oscillator Force Field	8
Variability in SARS-CoV-2 Spike Protein Sequences: Impact on Receptor Binding and Immunotherapeutic Strategies	8
Phytochemical Identification and Assessment of Amberboa ramosa Mediated Inhibition of Microtubule and EGFR Associated Growth and Metastasis of Breast Cancer Cells: In Vitro and In Sil	8
Insighting the Therapeutic Potential of Fifty (50) Shogaol Derivatives Against M^proof SARS-CoV-2	8
Theoretical Studies on the Relationship between Aromaticity and Electron Transport Properties of Analogous [10]-Annulene Derivatives	8
In SilicoIdentification of Triclosan Derivatives as Potential Inhibitors of MutantMycobacterium tuberculosisInhA	8
Graph-Based Bidirectional Transformer Decision Threshold Adjustment Algorithm for Class-Imbalanced Molecular Data	7
In-vitro Isolation of Serratia marcescens and Computational Analysis of Lipase-Chitinase as a Hybrid Enzyme for the Degradation of Fungicides to Sustain the Ecosystem	7
Solvent-Dependent Spectral Properties in Diverse Solvents, Light Harvesting and Antiviral Properties of Mono-Azo Dye (Direct Yellow-27): A Combined Experimental and Theoretical Study	7
Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications	7
Computational Insight into Electronic, Optical and Photophysical Properties of Small Compounds for Solar Cell Applications	7
Exploring Degree-Based Topological Co-Indices and Their Statistical Analysis for Cubic Zirconia Network	7
Assessments of Variational Autoencoder in Protein Conformation Exploration	7
Coumarin Prevents the Oligomerization and Aggregation of Amylid β: Deciphering the Mode of Action using Molecular Simulations	6
Inhibition of Insulin Amyloid Fibrillation by Salvianolic Acids and Calix[n]arenes: Molecular Docking Insight	6
Role of Near-IR Sensitive Asymmetric A–DA′D–π–A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight	6
GC-MS Analysis, Molecular Docking, Dynamics and ADMET Profiling of Algerian Origanum vulgare Essential Oil Compounds as Potential COVID-19 Inhibitors	6
Theoretical Exploration of the Antioxidant Activity, Chemopreventive, and Antineoplastic Potentials of Molecules Present in Morinda lucida, Momordica charantia, and Vernonanthura polyanthes<	6
Synthesis, Characterization, Molecular Modeling Studies and Bioactivity of a Novel Bicyclic Compound of δ-lactam with Oxazepine Ring Containing Sulphur Substitute using an Economic Method	6
The Impact of Centrality Measures in Protein–Protein Interaction Networks: Tools, Databases, Challenges and Future Directions	5
Computational Studies of Multi-Target Directed Ligands Against Acetylcholinesterase, Butyrylcholinesterase and Amyloid Beta as Potential Anti-Alzheimer’s Agents	5
Exploring 5-Nitro-N-phenyl-3-(phenylamino)-1H-indazole-1-carboxamide (5-NPIC) Derivatives as Anticancer Agents: Synthesis, Docking and Molecular Dynamics Insights	5
Elucidation of Ligand/Protein Interactions between BCR-ABL Tyrosine Kinase and Some Commercial Anticancer Drugs Via DFT Methods	5
Synthesis, In-Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway	5
Author Index Volume 23 (2024)	5
Gen-AI Methods, Molecular Docking and Molecular Dynamics Simulations for Identification of Novel Inhibitors of MmPL3 Transporter of Mycobacterium tuberculosis	5
Electroosmosis Augmented MHD Third-Grade Fluid with Slip and Variable Properties: An Application for Blood Flow in Arteries	5
ProtLoc-Mex1: Interpretable Analysis of Amino Acids Sequence Chemical Feature and GO Annotations for Predicting Protein Subcellular Localization	5
Simulative Analysis of a Family of DNA Tetrahedrons Produced by Changing the Twisting Number of Each Double Helix	5
In-silicoDesign of Curcumin Analogs as Potential Inhibitors of Dengue Virus NS2B/NS3 Protease	5
Extensive Study of DFT-Quantum Calculations Based QSAR Modeling of Fused 1,2,4-Triazine Derivatives Revealed Potent CYP1A1 Inhibitors	4
Investigation on 5-Isopropyl-2-Methylphenol via Quantum Chemicals, Pharmacokinetics, Molecular Docking and Cytotoxicity Evaluation Against Breast Cancer	4
An End-to-End Deep Learning Pipeline for Assigning Secondary Structure in Proteins	4
Mechanistic Explanation of Activation and Inhibition of Crucial Enzymes Involved in Melanin Production	4
In Silico Analysis of Phytocompounds from Aegle marmelos Against Potential Targets of Irritable Bowel Syndrome	4
Tailoring Optoelectronic Properties of A-D–A Type Nonfullerene Acceptors with Fused Aromatic Thiophene-Furan Bridges for Efficient Organic Photovoltaics	4
Assessment of Melia azedarach Plant Extracts Activity Against Hypothetical Protein of Mycobacterium tuberculosis via GC-MS Analysis and In Silico Approaches	4
Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor	4
Erratum: SARS-CoV-2 Main Protease Inhibitors: Structure-Based Enhancement to Anti-Viral Pre-Clinical GC376 Encourages Further Development	4
Author Index Volume 20 (2021)	4
The Target Determination and the Mechanism of Action of Chiral-Antimalarial Drugs: A Docking Approach	4
Virtual Screening-Based Identification of Potent DENV-3 RdRp Protease Inhibitors via In-House Usnic Acid Derivative Database	4
Understanding the Relationship between MCP-1 SNP (rs1024611) and VEGF SNP (rs699947) with Aging and Lifestyle Habits via Computational Insights	4
Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications	4

Development of Highly Viscous Multiphase Fluid Flows: Towards an Approximate Analysis	3
Prevention of SARS-CoV-2 Proliferation with a Novel and Potent Main Protease Inhibitor by Docking, ADMET, MM-PBSA, and Molecular Dynamics Simulation	3
Exploration of Newtonian Heating, Viscous Dissipation Effects on MHD Mixed Convection Flow of Williamson Fluid Against Radially Stretched Penetrable Wedge: A Numerical Study	3
IMPDB: Indian Medicinal Phytochemical Database Curated for Drug Designing	3
Roemerine, a Phytoconstituent of Annona senegalensis, Targets MAO-A in Alzheimer’s Disease: Network Pharmacology Integrated with Molecular Docking and Dynamics Studies	3
Blocking Plasmodium Merozoite Invasion of Red Blood Cells: Molecular Docking Analysis of Small Molecule Inhibitors of the RH5-CyRPA-RIPR Complex	3
Computational Study on D-π-A-Based Metal-Free Donor-Tuned Molecules for Efficient Organic Dye-Sensitized Solar Cells	3
Sequence-Based Mechanistic Resolution of Amino Acid Replacement and Impact on the Activities of Peptide-Based Derivatives Targeting CXCR4 for the Treatment of Waldenström’s Macroglobulinemia	3
Development of a Novel CYP3A4 Classifier Model via Site of Metabolism (SOM)-based Molecular Docking, Multivariate Analysis and Molecular Dynamics of Known Substrates and Inhibitors	3
TAS2R Taste Receptor Clustering Suggests that Bitter Wine Taste Perception Forms a 2D Dataspace	3
Statistical Method of Deducting Activation Energies for the Steam Methane Reforming Reactions	3
Impact of Electronic Polarization on Preformed, β-Strand Rich Homogenous and Heterogeneous Amyloid Oligomers	3
SeBPPI: A Sequence-Based Protein–Protein Binding Predictor	3
Identification of Potent ABL Inhibitors from Coumestrol: An Integrative In Silico Approach	3
Novel Specific SARS-CoV-2 miRNAs Targeting Human Genes Involved in COVID-19 Infection and Their Regulation by Bemcentinib and Zavegepant: A Promising Evidence for RNA-Based Repurposing Therapeutic Str	3
Deep Neural Networks Predict Inhibitors ofSchistosoma MansoniThioredoxin Glutathione Reductase (SmTGR)	3
Derivatives of 2-Methyl Tetrahydrofuran-n-Carboxylic Acids Inhibiting Novel HA3 Subtype of Influenza A Virus Hemagglutinin	3
Computational Screening of Potential Fatty Acid Synthase Inhibitors as Broad-Spectrum Antiviral Agents	3
Towards Development of High-Performance Perovskite Solar Cells Based on Pyrrole Materials for Hole Transport Layer by Using Computational Approach	3
High-OrderAb InitioValence Force Field with Chemical Pattern-Based Parameter Assignment	3
Negishi or Suzuki–Miyaura Pd-Catalyzed Cross-Coupling Reaction: Which Reaction Mechanism is Ahead for the Formation of Well-Known Anticancer Drug Combretastatin A-4 Analogue?	3
Computational Analysis and Rational Design of N-Substituting Perturbation on the Affinity and Specificity of Pediatric Fyn SH3–Peptoid Interaction	3
Geographical, Molecular, and Computational Analysis of Migraine-Causing Genes	3