Solvent free Synthesis, Characterisation, Structural insights, Hirschfeld surface inspection, Antimicrobial, Antioxidant, Anti-inflammatory assay, Molecular docking and dynamics followed by in silico toxicity screening of Schiff base derived from 4-chloroaniline and vaniline

2024-9-13

Innovative Approach of High Throughput Screening in the Drug Discovery Quest for Chronic Bronchitis Treatment

2024-9-12

Exploring the Molecular Impact of Cancer-Associated Histone Mutations on Nucleosome Stability, Interactions, and Higher-Order Structures

2024-9-12

A computational biophysical model for use in Ophthalmology

2024-9-6

Evaluating the MreB-Binding Prospects of Proposed Antibacterial Peptides through Molecular Modeling and Simulations

2024-9-6

Role of Near-IR Sensitive Asymmetric A–DA'D–π-A type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight

2024-9-6

An (ALN/GaN)^N D (ALN/GaN)^N photonic crystal-based gas sensor

2024-9-6

pQSAR-guided Genetic Evolution of Peptide Ligands toward Improved Binding Capability to Rheumatic Immune-related Prk Polo-box Domain

2024-8-30

Differentially Expressed Genes in Lung Cancer: Molecular Docking of Hypoxanthine Guanine-Phosphoribosyl Transferase with Dibutyl Phthalate

2024-8-30

Multiple proton translocation paths reveal a novel function of Ferritin as a source of protons for cellular metabolism

2024-8-23

Insights into DES Stability and Reactivity with Carboxylic Acids: A Computational Approach

2024-8-23

Graph-Based Bidirectional Transformer Decision Threshold Adjustment Algorithm for Class-Imbalanced Molecular Data

2024-8-23

Spatially Resolved Transcriptomic Profiling of PRAME Oncogene Expression in Skin Cutaneous Melanoma: Elucidating Dermato-Oncology Therapy through Molecular Docking

2024-8-23

<i>In Silico</i> ADME, Molecular Targets, Docking and Molecular Dynamics Simulation of Key Phytoconstituents of <i>Lobelia inflata</i>

2024-8-23

MAD2L1 induces tumor progression through influencing multiple immune components: A multi-omics analysis with potential inhibitors prediction

2024-8-23

Cobalt(II) Complex Constructed from Pyrazinecarboxamide and Aromatic Carboxylic Acid: Synthesis, Single Crystal XRD Along with Computational Study

2024-8-23

Variability in SARS-CoV-2 Spike Protein Sequences: Impact on Receptor Binding and Immunotherapeutic Strategies

2024-8-15

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 Rational Drug Design Strategies

2024-8-9

Repurposing FDA-Approved Drugs as Potential Inhibitors of SARS-CoV-2 PLpro: A Comprehensive Computational Study

2024-8-1

Molecular Modeling Studies to mimic the Binding Hypothesis of NEU3 Sialidase aand EGFR in Non-small Cell Lung Carcinoma

2024-8-1

Revolutionizing Mental Health Counseling with Serenity: An Emotion-Detecting Chatbot

2024-8-1

Identification of Hub Genes and Potential Drugs in Neurofibromatosis 1: An Integrated Bioinformatics Analysis

2024-8-1

Application of Reverse Vaccinology and Immunoinformatics to Design a Multitope Vaccine against Gastrointestinal Cancer-inducing <i>Cryptosporidium Parvum</i>

2024-7-26

Design, synthesis, evaluation, and molecular docking study of novel quinoline hydrazone analogues as anti-tubercular agents

2024-7-26

Design, synthesis, biological evaluation, and molecular modeling studies of new aminopyrimidine derivatives as potential anticancer agents

2024-7-26

Editorial: Special Issue on Artificial Intelligence in Biophysics and Chemistry

2024-7-20

Persistent Path Homology for Quantitative Analysis of Carboranes

2024-7-12

SGCAL: An algorithm to identify sensitive gene combinations in the mouse osteoblast gene network

2024-7-12

Natural Products from Brazilian Biodiversity Explored as Anti-EBV Drug Candidates: In-Silico Database Mining, Docking Computations, Molecular Dynamics, and DFT Calculations

2024-7-12

Inhibition of β-lactamase by Novel Benzothiazole-Coupled Azetidinone Derivatives: A Comprehensive Study Using an <i>In-silico</i> and <i>In-vitro</i> Approaches Against Multi Drug Resistant Bacteria

2024-7-12

Reactions of hydroperoxyl radicals (HO₂) with oxygenated aromatic bio-oil model compounds

2024-7-5

Molecular Docking, Quantum Mechanics and Molecular Dynamics Simulation of Anti-CAD Drugs Against High-Risk Xanthine Dehydrogenase Variants Associated with Oxidative Stress Pathways

2024-7-5

Feature Selection and Classification Technique for Predicting Lymph Node Metastasis of Papillary Thyroid Carcinoma

2024-7-3

The Impact of Centrality Measures in Protein–Protein Interaction Networks: Tools, Databases, Challenges and Future Directions

2024-7-3

Tuning of Optoelectronic Characteristics of Quinoxalineimide-based Novel Non-Fullerene Acceptors for Organic Photovoltaic Applications

2024-6-21

Random Forests Regression and Rescoring Strategy for Identifying Inhibitors of Ubiquitin Specific Protease-7

2024-6-17

Computational Exploration of <i>Atriplex halimus</i> Phytocompounds: A Targeted Approach Towards Inhibiting SARS-CoV-2

2024-6-17

Roemerine, a phytoconstituent of <i>Annona senegalensis</i>, targets MAO-A in Alzheimer's disease: Network pharmacology integrated with molecular docking and dynamics studies

2024-6-17

Molecular Dynamic Simulations of Dual Inhibitors for AChE and BChE; Theoretical and Experimental Approaches

2024-6-10

Exploring Plant-Derived Bioactive Compounds in <i>Olea Europaea L.</i> Leaves as Potent Inhibitors of PTP-1B Using an <i>In silico</i> Approach

2024-6-10

Computational Design and Experimental Validation of an Orthogonal X-bond/H-bond System to Improve the Binding Affinity and Recognition Specificity between Anesthetic Protein Kinase Ci and Its Pseudosubstrate Peptide

2024-6-8

<i>In-vitro</i> Isolation of Serratia <i>marcescens</i> and Computational analysis of lipase-chitinase as a hybrid enzyme for the degradation of fungicides to sustain the ecosystem

2024-5-31

Studies on <i>N</i>-(6-Indazolyl) benzenesulfonamide Derivatives as Potential Anticancer Agents: Integrating Synthesis, In silico Docking, and Molecular Dynamics Simulations

2024-5-31

Computational and <i>in-vitro</i> investigation of phytochemicals from <i>Allamanda cathartica</i> as a potential candidate for the treatment of Type 2 <i>Diabetes mellitus</i>

2024-5-23

Discovery of positive allosteric modulators of α7 nAChR by an ensemble-based virtual screening method, molecular dynamics simulation, and in vitro biological activity testing

2024-5-23

Adsorption, sensor properties, AIM analysis, docking of an anticancer drug benzamide on nanocones: SERS, solvent effects and DFT investigation

2024-5-22

In-Vivo and In-Silico Molecular Modeling Studies of Newly Synthesized Pyrazoles for Their Anti-Inflammatory and Analgesic Properties

2024-5-20

Computational insights into the resistance of the gatekeeper mutation V564F of FGFR2 against Pemigatinib

2024-5-17

Systematic Modelling of N-type D-A-D Conjugated Small Molecule-based Non-Fullerene Acceptors for Organic Photovoltaics

2024-5-10

Molecular Interactions Between Hexanal Schiff Bases and Boron Nanocages: A DFT Approach

2024-5-10