Aloe vera as a novel solution for overcoming herpes simplex virus drug resistance: an in silico study

Herpes simplex virus (HSV) infection has recently become a considerable threat to public health due to its soaring drug resistance trend. Aloe vera, a traditional medicinal plant with a wide range of biological activity, has been suggested as a potential source of antiviral agents. In this study, the potential anti-HSV activities of Aloe vera were examined using the molecular docking approach. Target proteins associated with HSV were selected, followed by the identification and three-dimensional structure generation of chemical compounds from Aloe vera. The structures were optimized and molecular docking analysis using Auto Dock VINA was employed to assess the affinity of Aloe vera compounds for with crucial for HSV proteins. Additionally, ADMET analysis was conducted to evaluate the pharmacokinetic properties of the identified ligands. The analysis revealed specific Aloe vera compounds, such as Triterpenoid, Folic acid, Campesterol, Emodin, Isoaloeresin D, and 8-C-Glucosylnaringenin, exhibiting high affinity for various HSV proteins. These compounds demonstrated potential interactions with key viral proteins in host cell infection and replication. Also, pharmacokinetic assessment identified compounds with favorable characteristics. Overall, Campesterol showed the highest affinity in interactions and showed favorable pharmacokinetic features. The findings suggest that Aloe vera compounds hold promise in addressing HSV infections. It suggests their potential as candidates for further laboratory-based investigations and clinical trials.