Firdous Sameera, Bhat Showkat H, Aziz Safeena, Jehangir Muneeza, Syeed Sobiya, Iqra Zainab, Ahmad Mohammad Abrar, Rasool Shahid, Khursheed Aadil, Shalla Aabid Hussain, Ganaie Arsheed A, Rather Manzoor A
Department of Chemistry, Islamic University of Science and Technology, Awantipora, 192122, Jammu and Kashmir, India.
Watson-Crick Centre for Molecular Medicine, Islamic University of Science and Technology, Awantipora, 192122, Jammu and Kashmir, India.
Microb Pathog. 2023 Oct;183:106280. doi: 10.1016/j.micpath.2023.106280. Epub 2023 Aug 2.
Antibiotic resistant bacteria are immune to most antibiotics and are therefore very difficult to treat and in most cases lead to death. As such there is a pressing need for alternative and more efficient antibacterial drugs which can target these drug-resistant strains as well. The objective of this research work was to investigate the antibacterial properties of Thymus linearis essential oil (EO) against multiple disease-causing bacterial pathogens. Additionally, the study aimed to examine the molecular docking and molecular dynamic (MD) simulations of the primary components of the EO with the essential bacterial proteins and enzymes. Gas chromatography-mass spectrometry was employed to analyse the chemical composition of Thymus linearis EO. The initial screening for antibacterial properties involved the use of disc diffusion and microdilution techniques. Molecular docking studies were conducted utilising Autodock Vina. The outcomes were subsequently visualised through BIOVIA Discovery Studio. MD simulations were conducted using iMODS, an internet-based platform designed for MD simulations. The essential oil (EO) was found to contain 26 components, with thymol, carvacrol, p-cymene, and γ-terpinene being the primary constituents. The study findings revealed that Thymus linearis EO demonstrated antibacterial effects that were dependent on both the dose and time. The results of molecular docking studies revealed that the primary constituents of the EO, namely thymol, carvacrol, and p-cymene, exhibited robust interactions with the active site of the bacterial DNA gyrase enzyme. This finding provides an explanation for the antibacterial mechanism of the EO. The results indicate that Thymus linearis EO possesses potent antibacterial properties against the MDR microorganisms. Molecular docking analyses revealed that the essential oil's primary components interact with the amino acid residues of the DNA-Gyrase B enzyme, resulting in a favourable docking score.
抗生素耐药菌对大多数抗生素具有抗性，因此很难治疗，在大多数情况下会导致死亡。因此，迫切需要能够靶向这些耐药菌株的替代且更有效的抗菌药物。这项研究工作的目的是研究百里香线性叶精油（EO）对多种致病细菌病原体的抗菌特性。此外，该研究旨在研究该精油主要成分与重要细菌蛋白质和酶的分子对接和分子动力学（MD）模拟。采用气相色谱-质谱联用技术分析百里香线性叶精油的化学成分。抗菌特性的初步筛选涉及使用纸片扩散法和微量稀释技术。利用Autodock Vina进行分子对接研究。随后通过BIOVIA Discovery Studio对结果进行可视化。使用iMODS进行MD模拟，iMODS是一个基于互联网的MD模拟平台。发现该精油含有26种成分，百里香酚、香芹酚、对伞花烃和γ-萜品烯是主要成分。研究结果表明，百里香线性叶精油的抗菌作用取决于剂量和时间。分子对接研究结果表明，该精油的主要成分，即百里香酚、香芹酚和对伞花烃，与细菌DNA促旋酶的活性位点表现出强烈的相互作用。这一发现为该精油的抗菌机制提供了解释。结果表明，百里香线性叶精油对多重耐药微生物具有强大的抗菌特性。分子对接分析表明，该精油的主要成分与DNA促旋酶B的氨基酸残基相互作用，从而获得良好的对接分数。
