In silico Approaches for Investigation of the Natural Therapeutic Agents for Human Papillomavirus: Computer-aided Drug Design Perspective

Background: Human papillomavirus infection, a prevalent global sexually trans-mitted disease, is linked to various malignancies like cervical cancer, head-and-neck squa-mous cell carcinoma, and anal cancer. Researchers are actively exploring phytoconstituents from medicinal plants. Objective: This in-silico study aims to assess the anti-human papillomavirus capabilities of phytochemical compounds sourced from Ocimum sanctum, Curcuma longa, Nyctanthes ar-bor-tristis, Zingiber officinale, Andrographis paniculata, Acacia nilotica, Psidium guajava, Ficus religiosa, Emblica officinalis, and Tinospora cordifolia plants. Methodology: Through in-silico studies, the anti-human papillomavirus capabilities of these compounds were assessed, focusing on their binding affinity to viral E6 protein. Phytochem-icals absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis gauged drug-likeness and toxicity. Results: Notably, compounds like Tinosporaside, β-sitosterol, β-sitosteryl-D-glucoside, botulin, ∞-amyrin, and ß-amyrin exhibited strong binding affinity. Conclusion: These findings provide insights for drug design, encouraging further in-vitro and in-vivo analyses