Alchemilla Vulgaris Compounds as Inhibitors of HPV 16 E6 Oncoprotein: Quercetin with Promising in Silico Potential

Area of Science:

• Biochemistry
• Computational Biology
• Pharmacology

Background:

• Human Papillomavirus (HPV) oncoproteins represent a significant global health concern, driving cancer development.
• Natural compounds are being explored as potential therapeutic agents against HPV-induced cancers.
• Alchemilla vulgaris possesses known anti-inflammatory, antioxidant, antiviral, and anticancer properties.

Purpose of the Study:

• To investigate the potential of Alchemilla vulgaris compounds in inhibiting HPV target proteins using bioinformatics.
• To identify specific compounds from A. vulgaris with high binding affinity to HPV oncoproteins.

Main Methods:

• Virtual screening and molecular docking of A. vulgaris compounds (quercetin, catechin, apigenin, luteolin, caffeic acid, gallic acid) against HPV 16 E6 oncoprotein (PDB ID: 4XR8).
• Protein-ligand complex visualization using Discovery Studio.
• Molecular dynamics simulation of the HPV 16 E6 oncoprotein complexed with quercetin using Desmond.

Main Results:

• Docking analysis revealed quercetin as the most potent inhibitor, exhibiting the strongest binding affinity (-8.9 kcal/mol) to the HPV 16 E6 oncoprotein.
• Apigenin and luteolin also demonstrated significant binding affinities (-8.7 kcal/mol).
• Molecular dynamics simulations confirmed the stability and strong binding of quercetin within the target oncoprotein.

Conclusions:

• Alchemilla vulgaris components, especially quercetin, show promising potential as natural therapeutics for HPV infection.
• These findings warrant further in vitro and in vivo investigations to validate the therapeutic efficacy of quercetin and other A. vulgaris compounds against HPV.