ArticleJournal of Taibah University Medical Sciences2023
Molecular docking-based virtual screening, drug-likeness, and pharmacokinetic profiling of some anti-
Article in Journal of Taibah University Medical Sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 9 citations in OpenAlex.
- Rational Design of Novel Thiazole-Clubbed Pyrimidine-Linked Hydrazone Conjugates as Promising RSK4 Inhibitors for Esophageal Squamous Cell Carcinoma: Molecular Dynamics Simulations and In Vitro Evaluation.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Article
- Exploring the interactions of rapamycin with target receptors in A549 cancer cells: insights from molecular docking analysis.Journal of cancer research and clinical oncology · 2025Article
- Hybrid Molecules Containing Methotrexate, Vitamin D, and Platinum Derivatives: Synthesis, Characterization, In Vitro Cytotoxicity, In Silico ADME Docking, Molecular Docking and Dynamics.Chemistry & biodiversity · 2025Article
- Advances in the Directed Evolution of Computer-aided Enzymes.Current topics in medicinal chemistry · 2025Review
- Identification of novel natural compounds against CFTR p.Gly628Arg pathogenic variant.AMB Express · 2024Article
- Identification of Peptidoglycan Glycosyltransferase FtsI as a Potential Drug Target againstCurrent pharmaceutical design · 2024Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Objective: The rising cases of resistance to existing antibiotic therapies in Methods: Some cephalosporin analogues were retrieved from a drug repository. The structures of the molecules were optimized using the semi-empirical method of Spartan 14 software and were subsequently docked against the active sites of PBP1a using AutoDock vina software. The most potent ligands were chosen as the most promising leads and subsequently subjected to absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling using the SwissADME online server and DataWarrior chemoinformatics program. The CABSflex 2.0 server was used to carry out molecular dynamics (MD) simulation on the most stable ligand-protein complex. Results: Compounds 3, 23, and 28 with binding affinity (ΔG) values of -9.2, -8.7, and -8.9 kcal/mol, respectively, were selected as the most promising leads. The ligands bound to the active sites of PBP1a via hydrophobic bonds, hydrogen bonds, and electrostatic interactions. Furthermore, ADMET analyses of the ligands revealed that they exhibited sound pharmacokinetic and toxicity profiles. In addition, an MD study revealed that the most active ligand bound favorably and dynamically to the target protein. Conclusion: The findings of this research could provide an excellent platform for the discovery and rational design of novel antibiotics against
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