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...
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Frontiers Media S.A.
2025-01-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2024.1521298/full |
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| author | Amany Belal Aly Abdou Samar F. Miski Mohamed A. M. Ali Heba I. Ghamry Ahmad J. Obaidullah Ahmad J. Obaidullah Mohamed Y. Zaky Ahmed H. E. Hassan Ahmed H. E. Hassan Eun Joo Roh Eun Joo Roh Ahmed A. Al-Karmalawy Ahmed A. Al-Karmalawy Mona H. Ibrahim |
| author_facet | Amany Belal Aly Abdou Samar F. Miski Mohamed A. M. Ali Heba I. Ghamry Ahmad J. Obaidullah Ahmad J. Obaidullah Mohamed Y. Zaky Ahmed H. E. Hassan Ahmed H. E. Hassan Eun Joo Roh Eun Joo Roh Ahmed A. Al-Karmalawy Ahmed A. Al-Karmalawy Mona H. Ibrahim |
| author_sort | Amany Belal |
| collection | DOAJ |
| description | 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 Gardneria multiflora 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. |
| format | Article |
| id | doaj-art-1c5f8b3a14384cb089003b811285b249 |
| institution | Kabale University |
| issn | 2296-2646 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj-art-1c5f8b3a14384cb089003b811285b2492025-01-16T06:10:18ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462025-01-011210.3389/fchem.2024.15212981521298Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculationsAmany Belal0Aly Abdou1Samar F. Miski2Mohamed A. M. Ali3Heba I. Ghamry4Ahmad J. Obaidullah5Ahmad J. Obaidullah6Mohamed Y. Zaky7Ahmed H. E. Hassan8Ahmed H. E. Hassan9Eun Joo Roh10Eun Joo Roh11Ahmed A. Al-Karmalawy12Ahmed A. Al-Karmalawy13Mona H. Ibrahim14Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, Taif, Saudi ArabiaChemistry Department, Faculty of science, Sohag university, Sohag, EgyptPharmacology and Toxicology Department, College of Pharmacy, Taibah University, Madinah, Saudi ArabiaDepartment of Biology, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Saudi ArabiaNutrition and Food Science, Department of Biology, College of Science, King Khalid University, Abha, Saudi ArabiaDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi ArabiaDrug Exploration and Development Chair (DEDC), Department of Pharmaceutical Chemistry, College of Pharmacy, King Saudi University, Riyadh, Saudi ArabiaMolecular Physiology Division, Zoology Department, Faculty of Science, Beni-Suef University, BeniSuef, EgyptMedicinal Chemistry Laboratory, Department of Pharmacy, College of Pharmacy, Kyung Hee University, Seoul, Republic of Korea0Department of Medicinal Chemistry, Faculty of Pharmacy, Mansoura University, Mansoura, Egypt1Chemical and Biological Integrative Research Center, Korea Institute of Science and Technology (KIST), Seoul, Republic of Korea2Division of Bio-Medical Science & Technology, University of Science and Technology, Daejeon, Republic of Korea3Department of Pharmaceutical Chemistry, College of Pharmacy, The University of Mashreq, Baghdad, Iraq4Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Horus University-Egypt, New Damietta, Egypt5Department of Pharmaceutical Medicinal Chemistry and Drug Design, Faculty of Pharmacy (Girls), Al-Azhar University, Cairo, EgyptHuman 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 Gardneria multiflora 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.https://www.frontiersin.org/articles/10.3389/fchem.2024.1521298/fullindole alkaloidsHCVHIVDFTNBO analysis |
| spellingShingle | Amany Belal Aly Abdou Samar F. Miski Mohamed A. M. Ali Heba I. Ghamry Ahmad J. Obaidullah Ahmad J. Obaidullah Mohamed Y. Zaky Ahmed H. E. Hassan Ahmed H. E. Hassan Eun Joo Roh Eun Joo Roh Ahmed A. Al-Karmalawy Ahmed A. Al-Karmalawy Mona H. Ibrahim Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations Frontiers in Chemistry indole alkaloids HCV HIV DFT NBO analysis |
| title | Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations |
| title_full | Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations |
| title_fullStr | Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations |
| title_full_unstemmed | Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations |
| title_short | Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations |
| title_sort | exploring the potential of some natural indoles as antiviral agents quantum chemical analysis inverse molecular docking and affinity calculations |
| topic | indole alkaloids HCV HIV DFT NBO analysis |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2024.1521298/full |
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