Biomaterials in Medicinal Chemistry Laboratory, Department of Natural Products Chemistry, School of Chemistry, Madurai Kamaraj University, Madurai-625021, India.
Ayurinformatics Laboratory, Department of Kaumarbhritya, All India Institute of Ayurveda, Sarita Vihar, New Delhi, India.
Chem Biol Interact. 2023 Apr 1;374:110383. doi: 10.1016/j.cbi.2023.110383. Epub 2023 Feb 6.
Methicillin-resistant Staphylococcus aureus (MRSA) is a life-threatening superbug causing infectious diseases such as pneumonia, endocarditis, osteomyelitis, etc. Conventional antibiotics are ineffective against MRSA infections due to their resistance mechanism against the antibiotics. The Penicillin Binding Protein (PBP2a) inhibits the activity of antibiotics by hydrolyzing the β-lactam ring. Thus, alternate treatment methods are needed for the treatment of MRSA infections. Natural bioactive compounds exhibit good inhibition efficiency against MRSA infections by hindering its enzymatic mechanism, efflux pump system, etc. The present work deals with identifying potential and non-toxic natural bioactive compounds (ligands) through molecular docking studies through StarDrop software. Various natural bioactive compounds which are effective against MRSA infections were docked with the protein (6VVA). The ligands having good binding energy values and pharmacokinetic and drug-likeness properties have been illustrated as potential ligands for treating MRSA infections. From this exploration, Luteolin, Kaempferol, Chlorogenic acid, Sinigrin, Zingiberene, 1-Methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene, and Curcumin have found with good binding energies of -8.6 kcal/mol, -8.4 kcal/mol, -8.2 kcal/mol, -7.5 kcal/mol, -7.4 kcal/mol, -7.3 kcal/mol, and -7.2 kcal/mol, respectively.
耐甲氧西林金黄色葡萄球菌（MRSA）是一种危及生命的超级细菌，可引起肺炎、心内膜炎、骨髓炎等传染病。由于其对抗生素的耐药机制，常规抗生素对 MRSA 感染无效。青霉素结合蛋白（PBP2a）通过水解β-内酰胺环来抑制抗生素的活性。因此，需要寻找替代治疗方法来治疗 MRSA 感染。天然生物活性化合物通过抑制其酶机制、外排泵系统等，对 MRSA 感染表现出良好的抑制效率。本工作通过 StarDrop 软件的分子对接研究，旨在鉴定具有潜力且无毒的天然生物活性化合物（配体）。将各种对 MRSA 感染有效的天然生物活性化合物与该蛋白（6VVA）对接。具有良好结合能值、药代动力学和类药性的配体被描绘为治疗 MRSA 感染的潜在配体。通过这种探索，发现木犀草素、山奈酚、绿原酸、芥子油苷、姜烯、1-甲基-4-（6-甲基庚-1,5-二烯-2-基）环己-1-烯和姜黄素具有良好的结合能，分别为-8.6 kcal/mol、-8.4 kcal/mol、-8.2 kcal/mol、-7.5 kcal/mol、-7.4 kcal/mol、-7.3 kcal/mol、-7.2 kcal/mol。
