Article Per Year (5 Year)
p-Index From 2021 - 2026
0.23
P-Index
This Author published in this journals
All Journal MPI (Media Pharmaceutica Indonesiana)
Amanda, Sabilla Suryaning
Unknown Affiliation
Chemistry Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology

Published : 1 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 1 Documents
Search

 1 
Molecular Docking Analysis of Compounds in Coleus blumei Leaves as Potential Antibiotics Against Methicillin-Resistant Staphylococcus aureus Sukmawaty, Eka; Amanda, Sabilla Suryaning; Hafsan; Nur, Fatmawati; Pratiwi, Afryanti
MPI (Media Pharmaceutica Indonesiana) Vol. 7 No. 2 (2025): DECEMBER
Publisher : Fakultas Farmasi, Universitas Surabaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24123/mpi.v7i2.7419

Abstract

This study investigated the potential of phytochemical compounds from Coleus blumei leaves as anti-Methicillin-Resistant Staphylococcus aureus (MRSA) candidates through a validated molecular docking and absorption-distribution-metabolism-excretion-toxicology (ADMET)-based screening approach. The ligand structures were energy-minimized using MMFF94 followed by PM7 to obtain stable conformers prior to docking. Protein targets consisted of PBP2a and the extracellular antibiotic-sensing domain of MecR1 (benzylpenicilloyl- and oxacilloyl-acylated forms), both of which play central roles in the mecA-mediated resistance pathway of MRSA. Docking simulations were performed using AutoDock Vina v1.2.7 and validated through redocking of co-crystallized ligands, yielding RMSD values <2.0 Å. Among the eight tested compounds, Hexahydro-3H-1[2’-trifluoromethyl]-6’[4’’-trifluoromethylphenyl]- exhibited the strongest binding affinities, surpassing reference β-lactam antibiotics and demonstrating key interactions with residues involved in allosteric activation of PBP2a and ligand sensing in MecR1. ADMET predictions further supported its drug-likeness and safety profile, although experimental confirmation remains necessary. These findings highlight this compound as a promising anti-MRSA lead candidate and underscore the need for subsequent in vitro and in vivo evaluations to substantiate its mechanistic and therapeutic potential.
Co-Authors Fatmawati Nur Hafsan Pratiwi, Afryanti Sukmawaty, Eka