Evaluation of drug candidature: In silico ADMET,binding interactions with CDK7 and normal cell line studies of potentially anti-breast cancer enamidines |
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| Institution: | 1. Department of Chemistry, Karpagam Academy of Higher Education, Coimbatore, 641 021, Tamilnadu, India;2. Department of Physics, PRIST University, Puducherry, 605 007, India;3. Department of Physics, Dhaanish Ahmed College of Engineering, Tambaram, Chennai, 601 301, Tamilnadu, India;4. Department of Physics, Annai College of Arts and Science, Kumbakonam, 612503, Tamilnadu, India;5. Department of Physics, Vivekanandha College of Arts and Sciences for Women (Autonomous), Tiruchengode, 637 205, Tamilnadu, India;1. Department of Pharmaceutical Chemistry, Telangana University, Dichpally, Nizamabad, Telangana State 503322, India;2. Department of Physics, University P.G. College, Satavahana University, Godavarikhani, Telangana State 505209, India;3. Department of Chemistry, Satavahana University, Karimnagar, Telangana State 505001, India;4. Department of Pharmacology and Toxicology, UCPSc, Kakatiya University, Warangal, 506009, Telangana State, India;5. Department of Physics, Kakatiya University, Warangak, Telangana State 506009, India |
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| Abstract: | We have recently explored novel class of potentially anti-breast cancer active enamidines in which four molecules 4a-c and 4h showed higher anticancer activity compared to standard drug doxorubicin. As a part of extension of this work, we have further evaluated in silico cheminformatic studies on bioactivity prediction of synthesized series of enamidines using mole information. The normal cell line study of four lead compounds 4a-c and 4h against African green monkey kidney vero strain further revealed that the compounds complemented good selectivity in inhibition of cancer cells. The in silico bioactivity and molecular docking studies also revealed that the compounds have significant interactions with the drug targets. The results reveal that enamidine moieties are vital for anti-breast cancer activity as they possess excellent drug-like characteristics, being potentially good inhibitors of cyclin dependent kinases7 (CDK7). |
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| Keywords: | Docking Cytotoxicity CDK7 Cancer Doxorubicin ADMET |
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