Islam Shirmin, Mahmud Md Liton, Almalki Waleed H, Biswas Suvro, Islam Md Ariful, Mortuza Md Golam, Hossain Mohammad Akbar, Ekram Md Akhtar-E, Uddin Md Salah, Zaman Shahriar, Saleh Md Abu
Microbiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh.
Department of Pharmacology and Toxicology, Faculty of Medicine, Umm Al-Qura University, Makkah 21955, Saudi Arabia.
Microorganisms. 2022 Oct 24;10(11):2105. doi: 10.3390/microorganisms10112105.
Biofilm inhibition has been identified as a novel drug target for the development of broad-spectrum antibiotics to combat infections caused by drug-resistant bacteria. Although several plant-based compounds have been reported to have anti-biofilm properties, research on the anti-biofilm properties of bacterial bioactive compounds has been sparse. In this study, the efficacy of compounds from a cell-free supernatant of against a biofilm formation of sp. was studied through in vitro, in vivo and in silico studies. Here, in well diffusion method, demonstrated antibacterial activity, and more than 50% biofilm inhibition activity against sp. was exhibited through in vitro studies. Moreover, molecular docking and molecular dynamics (MD) simulation gave insights into the possible mode of action of the bacterial volatile compounds identified through GC-MS to inhibit the biofilm-formation protein (PDB ID: 7M1M) of sp. The binding energy revealed from docking studies ranged from -2.3 to -7.0 kcal mol. Moreover, 1-(9H-Fluoren-2-yl)-2-(1-phenyl-1H-ttetrazole5-ylsulfanyl)-ethanone was found to be the best-docked compound through ADMET and pharmacokinetic properties. Furthermore, MD simulations further supported the in vitro studies and formed a stable complex with the tested protein. Thus, this study gives an insight into the development of new antibiotics to combat multi-drug-resistant bacteria.
生物膜抑制已被确定为开发广谱抗生素以对抗耐药菌引起的感染的一种新型药物靶点。尽管已有报道称几种植物源化合物具有抗生物膜特性，但关于细菌生物活性化合物抗生物膜特性的研究却很少。在本研究中，通过体外、体内和计算机模拟研究了来自[细菌名称]无细胞上清液的化合物对[细菌名称]生物膜形成的功效。在此，采用打孔扩散法，[细菌名称]表现出抗菌活性，体外研究显示对[细菌名称]的生物膜抑制活性超过50%。此外，分子对接和分子动力学（MD）模拟深入了解了通过气相色谱 - 质谱联用（GC - MS）鉴定的细菌挥发性化合物抑制[细菌名称]生物膜形成蛋白（PDB ID：7M1M）的可能作用模式。对接研究揭示的结合能范围为 - 2.3至 - 7.0千卡/摩尔。此外，通过药物代谢动力学和药代动力学性质发现1 - （9H - 芴 - 2 - 基） - 2 - （1 - 苯基 - 1H - 四氮唑 - 5 - 基硫烷基） - 乙酮是对接效果最佳的化合物。此外，MD模拟进一步支持了体外研究，并与测试蛋白形成了稳定的复合物。因此，本研究为开发对抗多重耐药菌的新型抗生素提供了见解。
