Anti-cancer activity of leaves explained using its compounds docked with p53.

Extensive research on the mutant P53 protein has identified its pivotal role in anti-apoptosis mechanisms, drug resistance, and cancer progression in OSCC. The mass spectrum revealed the pharmacologically significant bioactive compounds reported for the first time in C cainito. Molecular docking investigation has identified four potential new P53 inhibitors compared with the standard P53 inhibitors.

Diosgenin inhibits ER stress-induced inflammation in aorta via iRhom2/TACE mediated signaling in experimental diabetic rats: An in vivo and in silico approach.

Hyperglycemia, hyperlipidemia, and atherosclerotic lesions may cause inflammation, which leads to chemokine production and changes in vascular responses. Hyperglycemia can impair normal protein folding by producing reactive oxygen species (ROS) and interacting with various signaling molecules, resulting in the activation of ER stress responses, that stimulates NF-kB, which regulates the expression of numerous genes involved in inflammation and vascular remodeling. Our previous studies have shown that diosgenin has a protective effect against streptozotocin (STZ) - induced oxidative damage in rat aorta.

Molecular docking analysis of CDK-1 inhibitors from Chrysophyllum cainito leaves.

It is of interest to document the molecular docking analysis of Cyclin-dependent kinase 1 (CDK-1) inhibitors from Chrysophyllum cainito leaves towards the treatment of tumors using the known structure of PDB ID: 5HQ0. Data shows that molecules such as 8- (Dimethylamino)-7-(3-(4-ethylphenoxy)-2d, ethyl 6-oxo-5-propylheptanoate, 2,3-dihydro-3, 5-dihydroxy-6-methyl-4h-pyran-4-one, 1,2,3-benzenetriol and 1,4-benzenediol 2,5-bis (1,1-dimethylethyl) identified in methanolic extract of C. cainito have binding features with CDK1 for further consideration.

Molecular docking analysis of antimicrobial peptides with the CXCL1 protein target for colorectal cancer.

Antimicrobial peptides (AMPs) play a prominent role in drug discovery due to the rapid increase in drug resistant infections. Hence, we report the molecular docking analysis of antimicrobial peptides MREEKKERKRD and MVQGAKRGGRLHRV with the target protein CXCL1 in the context of colorectal cancer for further consideration in drug discovery.