Molecular Docking and In Vitro Investigation of the Antiviral Activity of Azadirachta indica as a Natural Remedy against Herpes Simplex Virus type 1 (HSV-1) | ||||
| Egyptian Journal of Chemistry | ||||
| Articles in Press, Accepted Manuscript, Available Online from 02 July 2025 | ||||
| Document Type: Original Article | ||||
| DOI: 10.21608/ejchem.2025.390707.11847 | ||||
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| Authors | ||||
Marwa A. Kamel1; Eman S. Abou-Amra 2; Eman M. Handak  3
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| 1Water Pollution Research Department, Environment and Climate Change Research Institute, and Food‑Borne Viruses Group, Centre of Excellence for Advanced Sciences, National Research Centre (NRC), Egypt, 33 El‑Buhouth St., P.O. 12622, Dokki, Giza, Egypt | ||||
| 2Chemistry Department, Organic Chemistry, Faculty of Science, Al-Azhar University. (Girls Branch), Youssef Abbas St., P.O. 11754, Nasr City, Cairo, Egypt. | ||||
| 3Botany and Microbiology Department, Faculty of Science, Al-Azhar University. (Girls Branch), Youssef Abbas St., P.O. 11754, Nasr City, Cairo, Egypt. | ||||
| Abstract | ||||
| Azadirachta indica is a well-known medicinal plant that has been used for many years to treat and prevent various viruses’ infections due to its potent antiviral ingredients. In the present study, we investigated the antiviral activity of Neem ethanolic extract of plant leaves against Herpes Simplex Virus type 1 (HSV-1). The antiviral activity of the Neem extract was performed using three different methods: the pre-treatment, co-treatment, and the post-treatment methods. Gas Chromatography Mass Spectroscopy (GC-MS) was used to analysis the volatile compounds in the Neem leaves extract. Furthermore, the Molecular Operating Environment (MOE) program was utilized to perform molecular docking binding tests of the five of the most abundant compounds in the Neem leaves against surface glycoprotein B (gB) of HSV-1 (PDB IDs: 3SKU, 2GUM, and 2KI5) to explore potential antiviral active points of these compounds for In-Silico study. The GC-MS examination identified 45 bio-active compounds present in the leaves. The cytotoxicity results showed that the tolerable concentration of the Neem leaves extract was 250 μg/ml, with cell viability of 99.1%. The anti-viral assays demonstrated that the Pre-treatment method showed the maximum antiviral activity with a 99.6% reduction of virus activity, and IC50 was 46.37 ± 3.14μg/ml followed by co-treatment method recording 97.6% reduction of the virus activity, and IC50 was 56.09 ± 2.16 μg/ml. Meanwhile the post-treatment method showed the lowest antiviral activity, recording 23.3% reduction of virus activity. The docking revealed high binding affinity of the tested compounds with the proteins under study, comparable to the reference drug. The best results were with the surface glycoprotein B (gB) of HSV-1 (PDB ID: 2GUM), indicating that the antiviral mechanism of action could be by blocking viral entry and/or attachment to the host cells. | ||||
| Keywords | ||||
| Azadirachta indica; Acyclovir; Herpes Simplex Virus; antiviral; Molecular Docking | ||||
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