QSAR, Ligand Based Design and Pharmacokinetic Studies of Parviflorons Derivatives as Anti-Breast Cancer Drug Compounds Against MCF-7 Cell Line

• Published in: Chemistry Africa 2021-03, Vol.4 (1), p.175-187
• Main Authors: Abdulrahman, Hadiza Lawal, Uzairu, Adamu, Uba, Sani
• Format: Article
• Language: English
• ISSN: 2522-5758; 2522-5766
• DOI: 10.1007/s42250-020-00207-7

The anti-proliferative activities of Novel series of Parviflorons against MCF-7 breast cancer cell line was explored via in-silico studies like Quantitative Structure–Activity Relationship QSAR, designing new compounds and analyzing the pharmacokinetics properties of the designed compounds. From QSAR, model one emerged the best from the statistical assessments of ( R 2 ) = 0.9444, ( R 2 adj ) = 0.9273, ( Q 2 ) = 0.8945 and ( R 2 pred) of 0.6214. The model was used in designing new derivative compounds, with higher effectiveness against estrogen positive breast cancer (MCF-7). The pharmacokinetics analysis carried out on the newly designed compounds showed that all the compounds passed the drug-likeness test and also the Lipinski rule of five, and they could further proceed to pre-clinical tests. The results indicates that the derivative compounds would serve as potent cure to estrogen positive breast cancer (MCF-7 cell line).