Murthy, Sushma S. published the artcileMolecular docking studies of phytocompounds with transcriptional factors in hepatocellular carcinoma, Category: alcohols-buliding-blocks, the main research area is mol docking anticancer agent hepatocellular carcinoma.
Hepatocellular carcinoma is one of the majorly categorized forms of human malignancy and is the prime cause of cancer-related mortality. Transcription factors and co-factors play an important role in the cellular process performing as key regulators in the normal cell and in the cancerous cell. The present study investigates the potential interaction between the potent phytocompounds and key transcriptional factors involved in hepatocellular carcinoma (HCC) by using mol. docking studies. In the area of drug designing and development, computational modeling and simulation play a significant role. Screening of potent phytocompounds against targets by means of conventional methods is tedious and requires more time when compared to computational modeling and simulation studies. In the present study, the application of computational screening of phytocompounds against transcriptional factors was effectively used to determine their binding strength with the pythocompounds. Ten potential phytocompounds linalool, p-cymene, pelargonidin, harpagoside, 1, 8-cineole, afzelin, ginkgolide B, theophylline, bromelain and isoborneol and five transcription factors p53, AP-1, c-Myc, β-catenin and HIF-1α were selected for docking studies. The 3D structures of both phytocompounds and transcription factors were obtained from Pubchem and PDB databases resp. Docking studies were carried out by using AutoDockVina. On evaluating the docking results, it was found that phytocompounds Harpagoside, Bromelain and Afzelin showed strong binding affinity against their targets. These phytocompounds showed the binding free energy more than 6 kcal/mol and RMSD value between 4-7 A0 with targets and can be potential ligands against the selected targets for further mol. investigations.
Rasayan Journal of Chemistry published new progress about Antitumor agents. 124-76-5 belongs to class alcohols-buliding-blocks, name is rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol, and the molecular formula is C10H18O, Category: alcohols-buliding-blocks.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts