Computational Modeling and MM-PBSA-Based Molecular Dynamics Investigation of Unexplored tRNA Isoleucine Lysidine Synthetase from Mycobacterium tuberculosis with Hyperbranched Amoxicilloyl-Poly-L-Lysine

Atomic-Level Structures Reveal How a Repurposed 3‑Aminopyrazine-2-carboxamide Scaffold Inhibits Mycobacterium tuberculosis Prolyl-tRNA Synthetase

Tuberculosis (TB) is again the world’s leading cause of death from a single infectious agent. Aminoacyl-tRNA synthetases are essential for protein synthesis and are promising drug targets because bacterial and human enzymes differ. We repurposed a human prolyl-tRNA synthetase (ProRS) inhibitor scaffold, 3-aminopyrazine...

In silico molecular docking, molecular dynamics simulation, and ADME study of new heterocyclic rings derived from benzimidazole as antifungal agents

Background: Fungal infections remain a major global health concern, and increasing resistance to established antifungal agents supports the search for new chemical scaffolds. Methods: Five benzimidazole-derived heterocyclic compounds were evaluated in silico against Saccharomyces cerevisiae lanosterol 14α-de...

Integrating Molecular Docking, Dynamics, and AI-Based ADMET Prediction to Decipher the Toxicity Profile of Isometamidium Chloride Against Animal Trypanosomiasis

Isometamidium chloride (ISM) is a widely used trypanocidal drug for treating animal trypanosomiasis, despite concerns about toxicity, and emerging drug resistance. A comprehensive in silico evaluation integrating molecular interaction analysis, pharmacokinetic profiling, toxicity prediction, and molecular dynamics simu...

Rational hybrid design and computational characterization of PA-Hyb1: a novel peptide inhibitor targeting the MexB efflux pump in Pseudomonas aeruginosa

In-Silico Thermodynamic and Structural Profiling of Bacterial SoxB Thiohydrolase: Evaluating the Substrate Accommodation of Circular Potassium Thiosulfate in Sulfur-Deficient Alkaline Soils

Characterizing the enzymatic accommodation of circular agricultural fertilizers is critical for informing strategies to remediate widespread soil sulfur hunger. Here, we present an exploratory in-silico investigation evaluating the active-site cleft of sulfate thiohydrolase (SoxB) across representative soil Proteobacte...

Integrated molecular docking, toxicity prediction, and molecular dynamics simulations studies to identify potential antimalarial candidates targeting enoyl-acyl carrier protein reductase enzyme

A cost-effective computational workflow for prioritizing ENR inhibitors is demonstrated, providing a foundation for the development of novel antimalarial agents and highlighting Cd3 and Cd5 as the most promising candidates for further development.