Islam Shabana, Hussain Erum Akbar, Shujaat Shahida, Khan Muhammad Umer, Ali Qurban, Malook Saif Ul, Ali Daoud
Department of Chemistry, Lahore College for Women University, Lahore, Pakistan.
Institute of Molecular Biology and Biotechnology, The University of Lahore, Lahore, Pakistan.
AMB Express. 2024 Jul 16;14(1):81. doi: 10.1186/s13568-024-01741-0.
The issue of antibiotic resistance in pathogenic microbes is a global concern. This study was aimed to explore in silico and in vitro analysis of the antibacterial efficacy of different natural ligands against bacterial activity. The ligands included in the study were Propolis Neoflavanoide 1, Carvacrol, Cinnamaldehyde, Thymol, p-benzoquinone, and Ciprofloxacin (standard drug S*). The outcomes of molecular docking revealed that Propolis Neoflavaniode-1 showed a highly significant binding energy of - 7.1 and - 7.2 kcal/mol for the two gram-positive bacteria, as compared to the gram-negative bacteria. All ligands demonstrated acute toxicity (oral, dermal), except for Propolis Neoflavanoide 1 and S* drugs, with a confidence score range of 50-60%. Using a molecular dynamic simulation approach, we investigated Propolis Neoflavaniode-1's potential for therapeutic use in more detail. An MD simulation lasting 100 ns was performed using the Desmond Simulation software to examine the conformational stability and steady state of Propolis Neoflavaniode-1 in protein molecule complexes. Additionally, in vitro studies confirmed the antimicrobial activity of Propolis Neoflavaniode 1 by increasing the zone of inhibition against Gram-positive bacteria, p < 0.005 as compared to gram-negative bacteria. This study revealed the promising antibacterial efficacy of Propolis Neoflavaniode 1, demonstrated through robust in silico analyses, minimal toxicity, and confirmed in vitro antimicrobial activity, suggesting its potential as a viable alternative to combat antibiotic resistance.
致病性微生物中的抗生素耐药性问题是一个全球关注的问题。本研究旨在探索不同天然配体对细菌活性抗菌效果的计算机模拟和体外分析。该研究中包含的配体有蜂胶新黄酮1、香芹酚、肉桂醛、百里香酚、对苯醌和环丙沙星（标准药物S*）。分子对接结果显示，与革兰氏阴性菌相比，蜂胶新黄酮-1对两种革兰氏阳性菌显示出高度显著的结合能，分别为-7.1和-7.2千卡/摩尔。除了蜂胶新黄酮1和S*药物外，所有配体都表现出急性毒性（口服、皮肤），置信度得分范围为50-60%。我们使用分子动力学模拟方法更详细地研究了蜂胶新黄酮-1的治疗潜力。使用Desmond模拟软件进行了持续100纳秒的分子动力学模拟，以检查蜂胶新黄酮-1在蛋白质分子复合物中的构象稳定性和稳态。此外，体外研究通过增加对革兰氏阳性菌的抑菌圈证实了蜂胶新黄酮1的抗菌活性，与革兰氏阴性菌相比，p<0.005。这项研究揭示了蜂胶新黄酮1有前景的抗菌效果，通过强大的计算机模拟分析、最小的毒性以及体外抗菌活性得到证实，表明其作为对抗抗生素耐药性的可行替代物的潜力。
