Almuhayawi Mohammed S, Elshafey Naglaa, Hagagy Nashwa, Selim Samy, Al Jaouni Soad K, Sofy Ahmed R, Samy Mennatalla, Gattan Hattan S, Alruhaili Mohammed H, Alharbi Mohanned Talal, Nagshabandi Mohammed K, Tarabulsi Muyassar K, Elnosary Mohamed E
Department of Clinical Microbiology and Immunology, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia.
Department of Botany and Microbiology, Faculty of Science, Arish University, Al-Arish, Egypt.
Front Bioeng Biotechnol. 2024 Mar 13;12:1348365. doi: 10.3389/fbioe.2024.1348365. eCollection 2024.
Biosurfactants are surface-active molecules with unique qualities and various uses. Many microorganisms produce secondary metabolites with surface-active characteristics that serve various antiviral functions. The HIV and Zika viruses were chosen for this study because they can spread from mother to child and result in potentially fatal infections in infants. Halophilic bacteria from the Red Sea solar saltern in Egypt were screened using drop collapse, emulsification activity, and oil displacement assays to produce biosurfactants and emulsifiers. strain JBS1 was the most effective strain of the Halobacteriaceae family. It had the best oil displacement test and emulsification activity against kerosene and crude oil, respectively. Among the ten isolates, it produced the most promising biosurfactant, also recognized by the GC-MASS library. This study evaluated biosurfactants from halophilic bacteria as potential antiviral drugs. Some of the computer methods we use are molecular docking, ADMET, and molecular dynamics. We use model organisms like the HIV reverse transcriptase (PDB: 5VZ6) and the Zika virus RNA-dependent RNA polymerase (ZV-RdRP). Molecular docking and molecular dynamics make the best complexes with 5VZ6 HIV-RT and flavone (C25) and 5wz3 ZV-RdRP and ethyl cholate (C8). Testing for ADMET toxicity on the complex revealed that it is the safest medicine conceivable. The 5VZ6-C25 and 5wz3-C8 complexes also followed the Lipinski rule. They made five hydrogen bond donors and ten hydrogen bond acceptors with 500 Da MW and a 5:1 octanol/water partition coefficient. Finally, extreme settings require particular adaptations for stability, and extremophile biosurfactants may be more stable.
生物表面活性剂是具有独特性质和多种用途的表面活性分子。许多微生物会产生具有表面活性特征的次生代谢产物，这些产物具有多种抗病毒功能。本研究选择了HIV和寨卡病毒，因为它们可母婴传播并导致婴儿潜在的致命感染。利用液滴塌陷、乳化活性和油置换试验对埃及红海太阳能盐场的嗜盐细菌进行筛选，以生产生物表面活性剂和乳化剂。菌株JBS1是嗜盐菌科中最有效的菌株。它分别对煤油和原油具有最佳的油置换试验和乳化活性。在这10株分离菌株中，它产生了最有前景的生物表面活性剂，该生物表面活性剂也得到了气相色谱-质谱库的认可。本研究评估了嗜盐细菌产生的生物表面活性剂作为潜在抗病毒药物的可能性。我们使用的一些计算机方法包括分子对接、ADMET和分子动力学。我们使用HIV逆转录酶（PDB：5VZ6）和寨卡病毒RNA依赖性RNA聚合酶（ZV-RdRP）等模式生物。分子对接和分子动力学使5VZ6 HIV-RT与黄酮（C25）以及5wz3 ZV-RdRP与胆酸乙酯（C8）形成了最佳复合物。对该复合物进行ADMET毒性测试表明，它是可设想的最安全药物。5VZ6-C25和5wz3-C8复合物也符合Lipinski规则。它们具有5个氢键供体和10个氢键受体，分子量为500 Da，辛醇/水分配系数为5:1。最后，极端环境需要特殊的稳定性适应措施，而嗜极端微生物产生的生物表面活性剂可能更稳定。
