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 2022-05-01 to 2026-05-01.)

Article	Citations
Integrative Computational Modeling of a Multi-Epitope Vaccine to Fight Periodontal Diseases, Oral and Extra-Oral Malignancies	84
Structural Modification of Aceclofenac to Design Enhanced COX-2 Inhibitors: A Medicinal and Toxicological Study	66
The Impact of Centrality Measures in Protein–Protein Interaction Networks: Tools, Databases, Challenges and Future Directions	41
GC-MS Analysis, Molecular Docking, Dynamics and ADMET Profiling of Algerian Origanum vulgare Essential Oil Compounds as Potential COVID-19 Inhibitors	33
Theoretical Exploration of the Antioxidant Activity, Chemopreventive, and Antineoplastic Potentials of Molecules Present in Morinda lucida, Momordica charantia, and Vernonanthura polyanthes<	29
A Computational Investigation of the Glycolysis Reaction–Diffusion System via Radial Basis Function Neural Networks	27
Coumarin Prevents the Oligomerization and Aggregation of Amylid β: Deciphering the Mode of Action using Molecular Simulations	24
Celebrating 25 Years: Promoting and Disseminating Computational Biophysics and Chemistry	22
Oxazinyl-Thiazolidinone Hybrids: Integrated Synthesis, Anticancer Activity, Molecular Docking and In-silico Pharmacokinetic Evaluation	21
Poncirin Protects Against LPS-induced Acute Lung Injury: Targeting MAPKs/NF-kB Signaling Using In vivo , Molecular Docking, MD Simulation and MM-PBSA/GBS	20
Deciphering the Effects of Pterocarpus mildbraedii and Pterocarpus soyauxii Against Sars-CoV-2 and HIV Coi	20
In Silico Pharmacological Evaluation of Azadirachta indica Phytochemicals Targeting Thalassemia-Associated Genes and Proteins	19
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	18
Computational Screening of Potential Fatty Acid Synthase Inhibitors as Broad-Spectrum Antiviral Agents	18
Constructing a High-Affinity Nanobody Targeting the RSV pre-F Protein Based on AIDD and Site-Directed Mutagenesis: An Advanced In-Silico Drug Discovery Method	16
HCMdrugs: A Web-Based Database Cataloging the Drugs Available for the Treatment of Hypertrophic Cardiomyopathy	15
Molecular Docking, Molecular Dynamics Simulation, Network Pharmacology, and Therapeutic Potential of SIRT-1720 Against MPP+-induced Toxicity in SH-SY5Y Cells in Parkinson’s Disease: In Vitro Studie	14
Role of Thiophene-Based Halogenated Non-Fused Ring Containing Acceptor Molecules for Efficient Organic Photovoltaics	14
Utilizing Non-β-Lactam Antibiotics to Combat Antimicrobial Resistance by Targeting Multiple Virulence Factors of Pseudomonas aeruginosa	14
Pharmacokinetics, Molecular Modeling and In vitro Investigation of 4-(2-Amino-2-Carboxyethyl) Imidazole against Esophagogastric Junction Adenocarcinoma	13
MLBKFD: Probabilistic Model Methods to Infer Pseudo Trajectories from Single-cell Data	13
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	13
Identification of Potent ABL Inhibitors from Coumestrol: An Integrative In Silico Approach	12
Effect of π-Bridge in D–π–A Architecture and Adsorption of Phenothiazine Dyes on TiO2 Nanocrystalline for Dye-Sensitized Solar Cells: A DFT Approach	11
Kinase Inhibitor Intervention on JIIIabc-IRES: A Novel Therapeutic Angle in HCV-Associated HCC	11

Leveraging Pan-Genomics, Subtractive Proteomics and Molecular Modeling to Identify Potential Drug Targets and Phytochemical Inhibitors for Leprosy Treatment	11
Exploring the Genetic and Molecular Connection between Autism and Huntington’s Disease via Transcriptomics and Biological Interaction Networks Analysis	11
Author Index Volume 22 (2023)	11
Tuning of Optoelectronic Characteristics of Quinoxalineimide-based Novel Non-Fullerene Acceptors for Organic Photovoltaic Applications	10
Natural Product-Derived Disruption of the HIV-1 Integrase–LEDGF/p75 Complex: Molecular Insights into the Inhibitory Potential of Guanipiperazine B	10
Terpenoid-Based Inhibition of SQLE: Mechanistic Computational and Experimental Insights into Targeting Cholesterol Biosynthesis	10
Systems Biology and Molecular Dynamics Approach for Identifying Synergistic Drug Combinations in Cancer Therapy	10
Computational Exploration of Atriplex halimus Phytocompounds: A Targeted Approach Toward Inhibiting SARS-CoV-2	10
Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga₁₂X₁₂ (X = N, O))	9
Computational Exploration of Berrie’s Anthocyanin as a Novel Angiotensin-Converting Enzyme Inhibitor	9
Application of Multi-Omics and Chemoinformatics to Analyze Oncogenic Roles and Assess Potential Inhibitors for NCAPG	9
Integrated Virtual Screening of Anthraquinone Derivatives for Anticancer Drug Discovery	9
Entropy Generation Analysis on MHD Ag+Cu/Blood Tangent Hyperbolic Hybrid Nanofluid Flow Over a Porous Plate	9
Optimization of 1-(Difluoromethyl)-6-(1H2 Imidazol-5-yl) Imidazo[1,5-a] Pyrazin-8(7H)-One Frameworks as Promising Cholinesterase Inhibitors for Treating Alzheimer’s Disease	9
Selectivity Mechanism of Hsp90 Isoform Inhibition Through Computational Investigation	8
Selective Targeting of SARS-CoV-2 Mpro with Novel Ebsulfur-Based Compounds: A Computational Drug Discovery Approach Combining Molecular Dynamics and DFT Simulations	8
Leveraging Subtractive Genomics to Combat Visceral Leishmaniasis: New Insights into Vaccine and Drug Target Identification	8
Deciphering Genetic Associations: Insights into Common Molecular Pathways in Duchenne Muscular Dystrophy and Cerebral Palsy	8
Integrated High-Throughput Virtual Screening and Molecular Dynamics Approach to Identify Potential PD-1 Inhibitors for Cancer Immunotherapy	8
Molecular Modeling Studies to Mimic the Binding Hypothesis of NEU3 Sialidase and EGFR in Nonsmall Cell Lung Carcinoma	8
Determining Zn(II) Binding Affinities of the YiiP–Zinc Transporter and Uno Ferro Single Chain (UFsc) Protein with a Novel Modification of the PKA17 Software	8
Computational Analysis of Mutations in WNT10A Gene and Its Structural and Functional Consequences in Tooth Agenesis	8
AI in PPI for Analysis of Viral Pathogens in Protein Complex Identification	8
Virtual Screening of PotentialIn SilicoHits for the Prevention of Neuroinflammation: Arylalkanoic Acid Derivatives of NSAIDs as Selective Dual Inhibitors of Microsomal Prostaglandin E Synthase-	7
An Integrative Computational Approach for Design and Evaluation of Novel [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole Analogues as Dual-Action Anti-Retroviral and Anti-Bacterial Agents: Insights into Rati	7
DFT-Driven SERS Insight into Epoxycyclohexane (CHO) Adsorption on Ag20, Au20 and Cu20 Nanoclusters for Sensing Applications	7
Spatially Resolved Transcriptomic Profiling of PRAME Oncogene Expression in Skin Cutaneous Melanoma: Elucidating Dermato-Oncology Therapy through Molecular Docking	7
Multi-Level Computational Screening of Citrus Flavonoids as Promising Inhibitors Against Ovarian Cancer	7
Exploration of Binding Interaction of β-1,3-D-Glucan and Patulin by Molecular Dynamics Simulation Study	6
An Approach Towards Low Energy Loss by End-capped Modification of A2–D–A1–D–A2-type Molecules for Tuning the Photovoltaic Properties of Organic Solar Cells	5
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	5
Design, Synthesis, DFT Computations, Spectroscopic Features, Topology, Molecular Docking, in-silico Predictions and Biological Evaluation of 9-ethyl-3-[2	5
Theoretical Studies on OH⁻+NH₂Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen	5
Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep Learning and Steered Molecular Dynamic Simulations	5
Persistent Magnitude for the Quantitative Analysis of the Structure and Stability of Carboranes	5
Exploring the Role of Alpinia officinarum against Acute Myeloid Leukemia using Network Pharmacology, Molecular Docking and Molecular Dynamics Simulation	5
Discovery of Potential Natural STAT3 Inhibitors: An in silico Molecular Docking and Molecular Dynamics Study	5
Pyrazine Linked 1,3,4-Oxadiazoles as DNA Gyrase Inhibitors: In silico Design, Molecular Docking, MM-GBSA Assay, MD Simulations and ADMET Studies	5
Design, Synthesis, Biological Assessment, and Computational Analysis of Sulfathiazole Schiff Bases	5
Inferring Transcriptional Bursting Kinetics Using Gene Expression Model with Memory and Crosstalk from scRNA-seq Data	5
Synergistic Computational Techniques For Discovery of Novel Benzylidene-2,4-thiazolidinedione Derivatives as PTP1B Inhibitors	5
In silico High-Throughput Screening of ZINC Database of Natural Compounds to Identify Novel Histone Deacetylase Inhibitors	5
Multitargeting Inhibitory Activity of Moringa oleifera Natural Plant Product Scaffolds against Proteins Implicated in Chronic Myeloid Leukemia: Insights	5
Elucidating DENND5A as a Therapeutic Target for Hepatocellular Carcinoma with Integrative Insights from Spatial Transcriptomics and Molecular Docking App	5
Transcriptomic Analysis for Elucidating the Therapeutic Potential of Sitagliptin Against the Identified TOP2A/UBE2C/CKS2 Genes as Mutually Inclusive Theragnostic Signatures of Bladder and Prostate Can	5
Evaluation of Small Molecule Binding to the Polo-Box Domain of PLK1 at the Molecular Level	5
Elucidating the Potential of Isatin Derivatives as Antimicrobial Agents: DFT Calculations and MD Simulations	5
3D-QSAR and Molecular Docking Studies of Novel GPR52 Agonists	5
Fine-Tuning of the Electronic and Optical Properties of Dodecabenzocoronene through Boron and Nitrogen Doping: A DFT Insight	4
Synthesis, In-Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway	4

Pharmacophore-Based Discovery of Licoisoflavanone as a Dual CXCR4/CXCR7 Inhibitor for Coronary Artery Disease: Integration of Traditional Chinese Medicine and Modern Computational Approaches	4
Computational Insight into Electronic, Optical and Photophysical Properties of Small Compounds for Solar Cell Applications	4
Computational Exploration of Skin-Protective Potential of Oxalis corniculata Phytoconstituents Using Network Pharmacology and Docking Approaches	4
Perfluorobiphenyl-Based Fluorescent Dyes and NLO-Phoric Systems: Unveiling Charge Transfer Dynamics and Nonlinear Optical Properties for Advanced Electro-Optic Applications	4
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	4
Virtual Screening and Molecular Docking Analysis of Degradation Products of Curcumin as Inhibitors of EGFR	4
Role of Near-IR Sensitive Asymmetric A–DA′D–π–A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight	4
Design, Synthesis, Spectroscopic Characterization, Molecular Docking and Biological Evaluation of 9H-Carbazole Linked 4-Nitrophenol: A DFT Approach	4
Integrating computational and experimental approaches to identify novel pyrazolo[3,4- d ]pyrimidine-containing thiadiazole frameworks for treating Alzhei	4
Influence of Disease-Causing Mutations and Ivacaftor on the Dynamics of the Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Protein	4
Computational Studies of Multi-Target Directed Ligands Against Acetylcholinesterase, Butyrylcholinesterase and Amyloid Beta as Potential Anti-Alzheimer’s Agents	4
Application of Graph Neural Networks in Screening p38α MAPK Inhibitors in Natural Products	4
Exploring the Optical and Photovoltaic Changeover for Carbazole-Bridge Push-Pull Switches Against Their Local Excitations and Charge Transfers	4
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	4
Alkali and Transition Metal-Doped 15-Crown-5 with Enhanced Nonlinear Optical Response: A DFT Study	4
Differentially Expressed Genes in Lung Cancer: Molecular Docking of Hypoxanthine Guanine-Phosphoribosyl Transferase with Dibutyl Phthalate	4
Multi-omics Data Integration via Low-Rank Representation and Data Merging for Cancer Subtypes Identification	4
Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor	4
Gen-AI Methods, Molecular Docking and Molecular Dynamics Simulations for Identification of Novel Inhibitors of MmPL3 Transporter of Mycobacterium tuberculosis	4
The Juxtaposition of Allosteric and Catalytic Inhibition in PLK1: Tradeoff for Chemotherapy and Thermodynamic Profiles of KBJK557 and BI 6727	3
Lipid Profiling and Drug Repurposing of Oedogonium angustistomum , Ulothrix variabilis and	3
PKAD-2: New Entries and Expansion of Functionalities of the Database of Experimentally Measured pKa’s of Proteins	3
Fragment-Based De Novo Discovery of Fourth-Generation EGFR-L858R/T790M/C797S-Tyrosine Kinase Inhibitors Targeting Catalytic Lys745 Residue to Overcome th	3
Influence of Pyramidal M20 (M= Cu, Ag and Au) Clusters on SERS and Noncovalent Interactions toward Tuberculosis Drug Pretomanid (PTD): DFT Study	3
Targeting Pathogenic Desulfovibrio Species with a Novel Multi-Epitope Vaccine: A Reverse Vaccinology and Computational Approach	3
Computational Exploration of Linoelaidic Acid Identified from GC–MS Profiling of Lactiplantibacillus plantarum YW11 with Safety Evaluation Against Bos ta	3
Molecular Dynamics Studies of Mixtures of a Deep Eutectic Solvent and Cosolvents	3
Deciphering the Selective Targeting of Noncovalent, Wild Type-sparing, and ATP-competitive Tyrosine Kinase Inhibitors to EGFR T790M Gatekeeper Mutant	3
Reactions of Hydroperoxyl Radicals (HO₂) with Oxygenated Aromatic Bio-oil Model Compounds	3
Towards Development of High-Performance Perovskite Solar Cells Based on Pyrrole Materials for Hole Transport Layer by Using Computational Approach	3
Synthesis, Electronic, Dynamic Optical and Adsorption (Monte Carlo and Molecular Dynamics) Properties of Cadmium Picolinate Coordination Polymer-2 (Cp-2)	3
Natural Products from Brazilian Biodiversity Explored as Anti-EBV Drug Candidates: In-Silico Database Mining, Docking Computations, Molecular Dynamics and DFT Calculations	3
In Silico Studies, Design and Synthesis of Novel Fused Pyrimidine Derivatives as a DNA Gyrase Inhibitor and Antibacterial Activity Against Quinolone Resistant Escherichia Coli	3
Novel Cholesterol-Based Dihydropyrimidinone Derivatives with Potential Biological Activities: An In-silico Investigation	3
Fragment Screening and Ligand Breeding in Designing Novel Defibrillators Preventing Alpha Synuclein Tetramer Aggregation in Parkinson’s Disease	3
Bioinformatics and Molecular Dynamics Studies on the Human DISC1 in Complex with the Ndel1	3
Investigating Chlorpromazine’s Role in Attenuating Quorum Sensing and Biofilm in Gram-negative Bacteria	3
Identification of Hub Genes and Potential Drugs in Neurofibromatosis 1: An Integrated Bioinformatics Analysis	3
Extensive Study of DFT-Quantum Calculations Based QSAR Modeling of Fused 1,2,4-Triazine Derivatives Revealed Potent CYP1A1 Inhibitors	3
In Silico Modeling and Molecular Cloning of Reteplase in A Prokaryotic System	3
Computational Design of a Multiepitope Vaccine Targeting Rabies Virus Glycoprotein	3
In Vitro Biological Screening and In Silico Molecular Modeling Studies of Thiadiazole-Bearing Benzoxazole Derivatives as Promising Acetylcholinesterase and Butyrylcholinesterase Inhibitors	3
Exploring Key Proteins, Pathways and Oxygen Usage Bias of Proteins and Metabolites in Melanoma	3
New Drug Analogues as Aromatase Inhibitors: A Perspective from High-Throughput Docking and Molecular Dynamics Simulations	3
Hydroxyethyl Urea Crystal Hydrate: Experimental and Theoretical Study	3
Designing IL-24-P18 Fusion Protein Through Computational Engineering for Targeted Breast Cancer Therapy	3
In Silico Investigation Targeting the IL-6/JAK-1/TNF-α Pathway in Rheumatoid arthritis: Matricaria chamomilla L. Compounds	3
Structural Insights into the Interactions of Belumosudil with Rho-Associated Coiled-Coil Containing Protein Kinases 1 and 2 Based on Molecular Docking, Molecular Dynamics Simulations, and Free Energy	3