Potential matrix metalloproteinase 2 and 9 inhibitors identified from Ehretia species for the treatment of chronic wounds-Computational drug discovery approaches

SO Oselusi, NRS Sibuyi, DR Martin, M Meyer… - Computers in Biology …, 2025 - Elsevier
Matrix metalloproteinases (MMPs) serve as prognostic factors in several pathophysiological
conditions, including chronic wounds. Therefore, they are considered important therapeutic …

[HTML][HTML] In Silico Exploration of Novel EGFR Kinase Mutant-Selective Inhibitors Using a Hybrid Computational Approach

MAA Noor, MM Haq, MAR Chowdhury, H Tayara… - Pharmaceuticals, 2024 - mdpi.com
Targeting epidermal growth factor receptor (EGFR) mutants is a promising strategy for
treating non-small cell lung cancer (NSCLC). This study focused on the computational …

Quantum mechanics insights into melatonin and analogs binding to melatonin MT1 and MT2 receptors

G de Lima Menezes, K Sales Bezerra… - Scientific Reports, 2024 - nature.com
Melatonin receptors MT1 and MT2 are G protein-coupled receptors that mediate the effects
of melatonin, a hormone involved in circadian rhythms and other physiological functions …

Isatin derived morpholine and piperazine derivatives as acetylcholinesterase inhibitors

RR Thomas, D Trisciuzzi, ST Sudevan… - Journal of Molecular …, 2025 - Elsevier
The present study focused on the design and synthesis of two classes of hydrazones of
isatin derivatives bearing morpholine and piperazine units (IHP1-IHP6 and IHM1-IHM6). The …

Synthesis, characterization, antifungal evaluation, and in silico studies of novel imidazole-pyrazole and imidazole-isoxazole clubbed scaffolds

R Deshmukh, M Dumbare, S Disale, S Kale… - Journal of Molecular …, 2025 - Elsevier
The rational synthesis, antifungal activity in vitro, and in silico ADME/pharmacokinetic study
of imidazole clubbed pyrazole and isoxazole derivatives has been described in this article. A …

[HTML][HTML] An experimental and computational approach to evaluate the antidiabetic activity of Commiphora wightii gum extract

S Jain, MK Sharma, N Gupta, J Anirudh… - Journal of Ayurveda and …, 2025 - Elsevier
Background Plant formulations with antidiabetic and antioxidant properties have recently
gained popularity due to their lower cost and lesser side effects. Guggul gum is one such …

[HTML][HTML] Biogenic silver nanoparticles from Solanum trilobatum leaf extract and assessing their antioxidant and antimicrobial potential

M Abareethan, R Sathiyapriya, ME Pavithra… - Chemical Physics …, 2024 - Elsevier
Current study establishes synthesis of AgNPs from Solanum trilobatum by a simple
microwave protocol. Major phytoconstituents such as solasodine, solanine, solanidine were …

[HTML][HTML] Imidazooxazine moiety as polyketide synthase 13 inhibitors targeting tuberculosis

B Shanthakumar, P Gopinath, BK Chagaleti… - Journal of King Saud …, 2024 - Elsevier
Introduction Recently, imidazooxazines have attracted more attention due to their
therapeutic potential against tuberculosis (TB). The present study aimed to identify and …

In Silico Characterization of Indole-Substituted Densely Functionalized Pyrrole Against Breast Cancer: Integrating DFT, Molecular Docking, MD Simulations, and …

HMC Mouli, D Harini, N Shaikh… - Journal of Molecular …, 2025 - Elsevier
The HER family consists of multidomain proteins that are critical in regulating several
biological functions. Among the HER proteins, HER2 is overexpressed in breast cancer cells …

Computational Evaluation of Fusarium nygamai Compounds as AcrD Efflux Pump Protein Inhibitors of Salmonella Typhimurium

LI Garrido-Palazuelos, JR Aguirre-Sánchez… - Molecular …, 2024 - Springer
Abstract In Salmonella Typhimurium, efflux pump proteins, such as AcrD actively expel
drugs and hazardous chemicals from bacterial cells, resulting in treatment failure and the …