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ORIGINAL RESEARCH article

Front. Chem.
Sec. Medicinal and Pharmaceutical Chemistry
Volume 12 - 2024 | doi: 10.3389/fchem.2024.1521298
This article is part of the Research Topic Beyond Borders: Exploring Diverse Roles of Heterocyclic Compounds in Combatting Infections and Cancer View all 10 articles

Exploring the Potential of some Natural indoles as Antiviral Agents: Quantum Chemical Analysis, Inverse Molecular docking and Affinity calculations

Provisionally accepted
Amany Belal Amany Belal 1*Aly Abdou Aly Abdou 2Samar F Miski Samar F Miski 3Mohamed A. M. Ali Mohamed A. M. Ali 4Heba Ghamry Heba Ghamry 5Ahmad J Obaidullah Ahmad J Obaidullah 6Mohamed Y Zaky Mohamed Y Zaky 7Ahmed H.E. Hassan Ahmed H.E. Hassan 8Eun Joo Roh Eun Joo Roh 9Ahmed A. Al-Karmalawy Ahmed A. Al-Karmalawy 10Mona H Ibrahim Mona H Ibrahim 11
  • 1 College of Pharmacy, Taif University, Taif, Saudi Arabia
  • 2 Faculty of Science, Sohag University, Sohag, Egypt
  • 3 Faculty of Pharmacy, University of Taibah, Medina, Saudi Arabia
  • 4 College of Science, Imam Muhammad ibn Saud Islamic University, Riyadh, Saudi Arabia
  • 5 College of Science, King Khalid University, Abha, Saudi Arabia
  • 6 College of Pharmacy, King Saud University, Riyadh, Saudi Arabia
  • 7 Faculty of Science, Beni-Suef University, Beni-Suef, Cairo, Egypt
  • 8 College of Pharmacy, Kyung Hee University, Seoul, Seoul, Republic of Korea
  • 9 Biomedical Research Center, Korea Advanced Institute of Science and Technology, Daejeon, Daejeon, Republic of Korea
  • 10 Faculty of Pharmacy, Horus University, Damietta, Egypt
  • 11 Department of Pharmaceutical Organic Chemistry, Faculty of pharmacy (girls), Al-Azhar University, Cairo, Beni Suef, Egypt

The final, formatted version of the article will be published soon.

    HIV and HCV infections represent critical global health challenges due to the high morbidity and mortality associated with co-infections. HIV, the cause of AIDS, infects 4,000 people daily, potentially leading to 1.2 million new cases by 2025, while HCV affects 58 million people chronically, causing cirrhosis and hepatocellular carcinoma. Indole-based compounds are critical in antiviral drug development due to their "privileged scaffold" structure. This study investigates the antiviral potential of natural indoles, Gardflorine A-C, derived from Gardneria multiflora Makino, which is traditionally used for various ailments. We have employed molecular docking, ADMET analysis and computational techniques (FMO, NBO, DFT) to evaluate these compounds' potential as multi-target antiviral agents against HIV and HCV proteins.

    Keywords: Indole Alkaloids, HCV and HIV protein targets, Pharmacological profile, DFT calculations, NBO analysis

    Received: 01 Nov 2024; Accepted: 17 Dec 2024.

    Copyright: © 2024 Belal, Abdou, Miski, Ali, Ghamry, Obaidullah, Zaky, Hassan, Roh, Al-Karmalawy and Ibrahim. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence: Amany Belal, College of Pharmacy, Taif University, Taif, 26571, Saudi Arabia

    Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.