Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations
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 <i>Gardneria multiflora</i> 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.
Authors
- Mona H. Ibrahim (ORCID: https://orcid.org/0000-0002-8235-5715)
- Ahmed H.E. Hassan (ORCID: https://orcid.org/0000-0002-1048-6281)
- Amany Belal (ORCID: https://orcid.org/0000-0003-1045-0163)
- Ahmed A. Al‐Karmalawy (ORCID: https://orcid.org/0000-0002-8173-6073)
- Ahmad J. Obaidullah (ORCID: https://orcid.org/0000-0002-7532-6318)
- Mohamed Y. Zaky (ORCID: https://orcid.org/0000-0002-2387-593X)
- Aly Abdou (ORCID: https://orcid.org/0000-0002-5979-2650)
- Heba I. Ghamry (ORCID: https://orcid.org/0000-0003-1266-9708)
- Mohamed A. M. Ali (ORCID: https://orcid.org/0000-0001-8217-0262)
- Eun Joo Roh
- Samar F. Miski
Institutions
- Beni-Suef University (EG)
- Damietta University (EG)
- Mansoura University (EG)
- Taif University (SA)
- Al-Azhar University (EG)
- Taibah University (SA)
- Imam Mohammad ibn Saud Islamic University (SA)
- King Saud University (SA)
- Kyung Hee University (KR)
- Bio-Medical Science (South Korea) (KR)
- Korea Institute of Science and Technology (KR)
- King Khalid University (SA)
- Korea University of Science and Technology (KR)
- Sohag University (EG)
Publication Details
- Journal
- Frontiers in Chemistry
- Published
- 2025-01-16
- DOI
- https://doi.org/10.3389/fchem.2024.1521298
- Citations
- 2
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 3.01
Funders
- Korea Institute of Science and Technology
- Taif University
- Ministry of Science and ICT, South Korea