Belal Amany, Abdou Aly, Miski Samar F, Ali Mohamed A M, Ghamry Heba I, Obaidullah Ahmad J, Zaky Mohamed Y, Hassan Ahmed H E, Roh Eun Joo, Al-Karmalawy Ahmed A, Ibrahim Mona H
Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, Taif, Saudi Arabia.
Chemistry Department, Faculty of science, Sohag university, Sohag, Egypt.
Front Chem. 2025 Jan 16;12:1521298. doi: 10.3389/fchem.2024.1521298. eCollection 2024.
Human immunodeficiency virus (HIV) and hepatitis C virus (HCV) infections represent critical global health challenges due to the high morbidity and mortality associated with co-infections. HIV, the causative agent of acquired immunodeficiency syndrome (AIDS), infects 4,000 people daily, potentially leading to 1.2 million new cases by 2025, while HCV chronically affects 58 million people, causing cirrhosis and hepatocellular carcinoma. Indole-based compounds play a crucial role in antiviral drug development due to their "privileged scaffold" structure. This study investigates the antiviral potential of natural indoles, gardflorine A-C, derived from Makino, a plant traditionally used to treat various ailments. We employed molecular docking, ADMET analysis, and computational techniques [frontier molecular orbital (FMO), natural bond orbital (NBO), and density functional theory (DFT)] to evaluate these compounds" potential as multi-target antiviral agents against HIV and HCV proteins.
人类免疫缺陷病毒（HIV）和丙型肝炎病毒（HCV）感染是严峻的全球健康挑战，因为合并感染会带来高发病率和高死亡率。HIV是获得性免疫缺陷综合征（AIDS）的病原体，每天感染4000人，到2025年可能导致120万新病例，而HCV长期影响着5800万人，会引发肝硬化和肝细胞癌。基于吲哚的化合物因其“优势骨架”结构在抗病毒药物开发中发挥着关键作用。本研究调查了从传统上用于治疗各种疾病的牧野植物中提取的天然吲哚类化合物——加德弗洛林A - C的抗病毒潜力。我们采用分子对接、ADMET分析和计算技术[前沿分子轨道（FMO）、自然键轨道（NBO）和密度泛函理论（DFT）]来评估这些化合物作为针对HIV和HCV蛋白的多靶点抗病毒药物的潜力。
