The molecular interaction of human anti-apoptotic proteins and in silico ADMET, drug-likeness and toxicity computation of N-cyclohexylmethacrylamide

Abstract

Cancer is an uncontrolled growth of normal cells and apoptosis has an important role in cancer progression and cancer treatment. Antiapoptotic proteins are overexpressed in several tumors including breast, brain, lung cancer cells. The protein-ligand interaction has a critical role in drug designing. The present study aims to evaluate the interaction of synthesized N-cyclohexylmethacrylamide (NCMA) with proteins using in silico molecular docking and toxicity analyses. The NCMA monomer was synthesized and characterized by our team, previously. Kinetics stability, binding affinities and toxic potential of protein-NCMA complex were examined with the aid of molecular simulation. The toxicity results of this study indicate that NCMA is a sample with low toxic potential. According to the docking results, NCMA may be a drug active substance with chemical modifications and toxicity results support this situation. The drug-likeness and ADMET parameters were screened properties of NCMA.

Keywords:

• Molecular docking
• anti-apoptotic proteins
• ADMET
• drug-likeness
• toxicology

Disclosure statement

No potential conflict of interest was reported by the author(s).