Sarkar Alekhya, Debnath Sudhan, Das Chowdhury Bipul, Ghosh Rajat, Debnath Bimal
Department of Forestry and Biodiversity, Tripura University, Suryamaninagar, Tripura India.
Department of Chemistry, Netaji Subhash Mahavidyalaya, Udaipur, Tripura 799 114 India.
In Silico Pharmacol. 2024 Mar 22;12(1):18. doi: 10.1007/s40203-024-00196-2. eCollection 2024.
According to WHO, antibiotic resistance is one of the biggest healthcare challenges to the global community. Therefore, it is absolutely essential to discover new antibiotics to address the challenge. (ForssK.) I. Darbysh, a rare medicinal herb of Acanthaceae, is known for its noteworthy uses as a flavoring, spicing, and antibacterial agent. The primary goal of the study is to identify novel antibacterials from . The petroleum ether fraction of the methanol extract of was subjected to GC-MS and identified 14 compounds. Several bacterial target proteins were used for molecular docking. The antibacterial activity of petroleum-ether fraction was evaluated on bacteria whose target protein interacts most strongly with identified molecules. The molecules DP_02, DP_06, and DP_14 exhibited the highest docking scores with dihydrofolate reductase, which were - 6.283, - 7.705, and - 6.364 kcal/mol, respectively. The MM-GBSA binding energy of compounds DP_02, DP_06, and DP_14 were - 46.736, - 42.366, and - 35.734 kcal/mol, respectively. The MM-GBSA binding energy and decent docking score of the compounds DP_02 and DP_06 were both encouraging, and both of the compounds are drug-like. The finding was validated through studies on antibacterial effectiveness against and showed encouraging results. These two molecules might serve as the building blocks for the future development of potent antibiotics.
据世界卫生组织称，抗生素耐药性是全球社会面临的最大医疗挑战之一。因此，发现新的抗生素以应对这一挑战绝对至关重要。（福斯克）I. 达尔比什是一种稀有的爵床科药用植物，以其作为调味剂、香料和抗菌剂的显著用途而闻名。该研究的主要目标是从……中鉴定新型抗菌剂。对……甲醇提取物的石油醚馏分进行了气相色谱 - 质谱分析，并鉴定出14种化合物。使用了几种细菌靶蛋白进行分子对接。对其靶蛋白与已鉴定分子相互作用最强的细菌评估了石油醚馏分的抗菌活性。分子DP_02、DP_06和DP_14与二氢叶酸还原酶的对接得分最高，分别为 - 6.283、- 7.705和 - 6.364千卡/摩尔。化合物DP_02、DP_06和DP_14的MM - GBSA结合能分别为 - 46.736、- 42.366和 - 35.734千卡/摩尔。化合物DP_02和DP_06的MM - GBSA结合能和良好的对接得分都令人鼓舞，并且这两种化合物都具有类药物性质。通过对……的抗菌效果研究验证了这一发现，并显示出令人鼓舞的结果。这两种分子可能成为未来开发强效抗生素的基础。
