Molecular docking of bioactive compounds derived from Moringa oleifera with p53 protein in the apoptosis pathway of oral squamous cell carcinoma

Abstract

Moringa oleifera is nowadays raising as the most preferred medicinal plant, as every part of the moringa plant has potential bioactive compounds which can be used as herbal medicines. Some bioactive compounds of M. oleifera possess potential anti-cancer properties which interact with the apoptosis protein p53 in cancer cell lines of oral squamous cell carcinoma. This research work focuses on the interaction among the selected bioactive compounds derived from M. oleifera with targeted apoptosis protein p53 from the apoptosis pathway to check whether the bioactive compound will induce apoptosis after the mutation in p53. To check the toxicity and drug-likeness of the selected bioactive compound derived from M. oleifera based on Lipinski’s Rule of Five. Detailed analysis of the 3D structure of apoptosis protein p53. To analyze protein’s active site by CASTp 3.0 server. Molecular docking and binding affinity were analyzed between protein p53 with selected bioactive compounds in order to find the most potential inhibitor against the target. This study shows the docking between the potential bioactive compounds with targeted apoptosis protein p53. Quercetin was the most potential bioactive compound whereas kaempferol shows poor affinity towards the targeted p53 protein in the apoptosis pathway. Thus, the objective of this research can provide an insight prediction towards M. oleifera derived bioactive compounds and target apoptosis protein p53 in the structural analysis for compound isolation and in-vivo experiments on the cancer cell line.

MDM2 is a Potential Target Gene of Glycyrrhizic Acid for Circumventing Breast Cancer Resistance to Tamoxifen: Integrative Bioinformatics Analysis

“…This is in line with other previous research such as pelargonidin (PG, a natural food dye) with p53 complex showed the interaction of PG at Arg126, Cys127 and Cys151 (Dey et al, 2021). While one of selected bioactive compounds derived from Moringa oleifera such as Quercetin has the best docking score towards p53 (-6.72) with 3 H-bonding that consists of two bonds with Ile21 and one bond with Glu89 (Rath et al, 2021).…”

Synthesis of pyrazolone derivatives of coumarin as anticancer agents

“…The structure of a protein is predicted with BIOVIA Discovery Studio 2021 predicts the active sites present in the structure of protein, which was utilized for docking. From all synthesized compounds, more potent anticancer compound 17 c and 19 b bioactive compounds were selected which possess good anti‐cancer property based on literature review [29,30,35] …”

“…From all synthesized compounds, more potent anticancer compound 17 c and 19 b bioactive compounds were selected which possess good anti-cancer property based on literature review. [29,30,35]…”

Potential of Moringa oleifera extract-incorporated with folic acid-conjugated gold nanoparticles as an oral squamous cell carcinoma therapy by modulating intrinsic apoptotic pathway: A narrative review

“…Mo has a fairly high micronutrient and natural bioactive compounds, including phenolic, flavonoids, tannins, alkaloids, saponins, and steroid [9]. Some studies reported that bioactive compounds from Mo may interact with OSCC cell lines and have anti-cancer action by inhibiting cell proliferation [10][11][12]. However, most of them are hydrophilic which is soluble in water, but have low absorption due to poor permeability to cross the lipid membranes of the cells, and have large molecular size resulting in lower bioavailability and therapeutic efficacy [7][8][9][10][11][12][13].…”

“…Some studies reported that bioactive compounds from Mo may interact with OSCC cell lines and have anti-cancer action by inhibiting cell proliferation [10][11][12]. However, most of them are hydrophilic which is soluble in water, but have low absorption due to poor permeability to cross the lipid membranes of the cells, and have large molecular size resulting in lower bioavailability and therapeutic efficacy [7][8][9][10][11][12][13]. Hence, nanotechnology is found to be promising anti-cancer agents as they could reduce the required dose, enhance the action of plant extracts with minimal side effects and enhance the biological activity, and in combination might gain a better therapeutic potential of herbal medicine.…”