Molecular docking of a bioactive compound of C. sinensis n-heptadecanol-1 with opportunistic fungi

Abstract

With the expansion of immune-impaired people during second wave of Covid-19 the case of mucormycosis and aspergillosis caused by different fungi such as Rhizopus oryzae, Candida albicans and Aspergillus niger arose in different states. The current study reveals the molecular interaction of ligand and protein to find the novel and natural drug. The molecular docking was carried out by CB-dock tool and the ligand compound n-heptadecanol-1 were docked with different protein of opportunistic fungi. The most significant outcomes were depicted against C. albicans (−4.6 ​kcal/mol) followed by R. oryzae (−3.9 ​kcal/mol) and A. niger (−3.0 ​kcal/mol). n-heptadecanol-1 showed therapeutic potential and eliminates the issue of drug inadequacy that could act as potential anti-fungal agent.

Keywords

• n-Heptadecanol-1
• R. oryzae
• C. albicans
• A. niger
• Molecular docking