Molecular Docking Study of Nigella sativa Bioactive Compound as E6 Inhibitor Against Human Papillomavirus (HPV) Infection

Abstract

HPV can trigger cancer cases in the laryngeal, lung, oral, and anogenital. Classification of HPV based on the ability to trigger cancer, HPV is divided into two types consisting of high risk (HR) and low risk (LR). HPV-6 and HPV-11 are low-risk types or only cause precancerous lesions or warts. In the case of lesion progression to intraepithelial malignancies triggered by infection with HPV-16 and HPV-18 types. Previous studies used E6 to target antiviral drug design, the drug works by inhibiting E6 activity and preventing p53 degradation. Nigella sativa is widely used as traditional medicine by people around the world for generations. This research is important because it is to identify the molecular mechanism of chemical compounds from Nigella sativa as a candidate agent for high-risk HPV type of antiviral through inhibition of E6 activity. The inhibition of the E6-p53 complex by the Longifolene compound from Nigella sativa causes a decrease in E6 activity and an increase in p53 protein activity, then normal cells will not develop into cancer. Inhibition of the E6-p53 complex will also trigger apoptosis in cells that have been infected with HPV.

Stimulation of Emodin from Aloe Vera on Protein Kinase PIM1 in the Central Nervous System Through In Silico Analysis

“…Next, the molecular structure of Emodin is imported into the Pyrex software (https://pyrx.sourceforge.io/) for geometry optimization, which involves adjusting the Emodin molecule structure to obtain the most stable conformation. [15][16][17] The next step is docking analysis using the Pymol software to predict the molecular interactions between Emodin and Protein Kinase PIM1. In the docking analysis, Emodin is placed at the active site of Protein Kinase PIM1 to evaluate the affinity and potential interactions between the two.…”

Molecular Docking of Thaflavine from Camellia sinensis in Inhibiting B-Cell Lymphoma Through BCl2 Apoptosis Regulator: An In Silico Study

“…A deeper understanding of the potential of Thaflavine as a therapeutic agent in B-cell lymphoma can pave the way for the development of new therapies that are more effective and target-specific, improving treatment outcomes and patient prognosis. 5,6 To date, research on the use of natural compounds in the treatment of B-cell lymphoma is still evolving. Several previous studies have demonstrated the potential of natural compounds, including Thaflavine found in green tea (Camellia sinensis), as inhibitors targeting the BCl2 apoptosis regulator.…”

In Silico Study on the Potential of Guaiacol Extract from Green Tea (Camellia sinensis) as a Stimulant for Carbanoic Anhydrase II in Renal Tubular Acidosis

“…Additionally, the Lipinski Rule of Five (https://www.sciencedirect.com/topics/biochemistry-genetics-andmolecular-biology/lipinskis-rule-of-five) was employed to evaluate the physicochemical properties of Guaiacol and ensure that the compound meets the qualifying criteria as a potential drug. [19][20][21][22] The entire research process was conducted virtually through an in-silico approach, avoiding the need for expensive and time-consuming in-vivo experiments. This method provides an efficient and effective approach to analyzing molecular interactions and pharmacokinetic parameters of Guaiacol as a stimulant in renal tubular acidosis.…”