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  3. One pot synthesis, in silico study and evaluation of some novel flavonoids as potent topoisomerase II inhibitors

One pot synthesis, in silico study and evaluation of some novel flavonoids as potent topoisomerase II inhibitors

  • Bioorg Med Chem Lett. 2021 May 15:40:127916. doi: 10.1016/j.bmcl.2021.127916.
Aniket P Sarkate 1,  Vidya S Dofe 2,  Shailee V Tiwari 3,  Deepak K Lokwani 4,  Kshipra S Karnik 5,  Darshana D Kamble 5,  Mujahed H S H Ansari 5,  Suneel Dodamani 6,  Sunil S Jalalpure 7,  Jaiprakash N Sangshetti 8,  Rajaram Azad 9,  Prasad V L S Burra 10,  Shashikant V Bhandari 11
Affiliations

Affiliations

  • 1 Department of Chemical Technology, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad 431 004, Maharashtra, India. Electronic address: dbsaniket09@gmail.com.
  • 2 Department of Chemistry, Deogiri College, Aurangabad 431 005, Maharashtra, India.
  • 3 Department of Pharmaceutical Chemistry, Durgamata Institute of Pharmacy, Dharmapuri, Parbhani 431401, Maharashtra, India.
  • 4 Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education & Research, Shirpur 425405, Maharashtra, India. Electronic address: dklokwani@gmail.com.
  • 5 Department of Chemical Technology, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad 431 004, Maharashtra, India.
  • 6 Dr. Prabhakar Kore Basic Science Research Center, KLE Academy of Higher Education and Research, Nehru Nagar, Belagavi 590010, Karnataka, India.
  • 7 Dr. Prabhakar Kore Basic Science Research Center, KLE Academy of Higher Education and Research, Nehru Nagar, Belagavi 590010, Karnataka, India; KLE College of Pharmacy, KLE Academy of Higher Education and Research, Nehru Nagar, Belagavi 590010, Karnataka, India.
  • 8 Y. B. Chavan College of Pharmacy, Aurangabad 431004, Maharashtra, India.
  • 9 Department of Animal Biology, University of Hyderabad, Hyderabad 500046, India.
  • 10 Department of Biotechnology, KLEF University, Vaddeswaram 522502, AP, India.
  • 11 Department of Pharmaceutical Chemistry, AISSMS College of Pharmacy, Near RTO, Kennedy Road, Pune 411001, Maharashtra, India.
PMID: 33689875 DOI: 10.1016/j.bmcl.2021.127916
Abstract

A library of novel flavonoid derivatives with diverse heterocyclic groups was designed and efficiently synthesized. Structures of the newly synthesized compounds 4a-i and 8a-l have been characterized by 1H NMR, 13C NMR, MS and elemental analysis. Anticancer activities were evaluated against MCF-7, A549, HepG2 and MCF-10A by MTT based assay. Compared with the positive control Adriamycin, compounds 4a, 4b, 4c, 4d, 8d, 8e and 8j were found to be most active anti-proliferative compounds against human Cancer cell line. We found that compounds 4a and 4c exhibited inhibition of enzyme Topoisomerase II with IC50 values 10.28 and 12.38 μM, respectively. In silico docking study of synthesized compounds showed that compounds 4a and 4c have good binding affinity toward Topoisomerase IIα Enzyme and have placed in between DNA base pair at active site of Enzyme. In silico ADME prediction results that flavonoid coumarin analogues 4a-i could be exploited as an oral drug candidate.

Keywords

ADME; Anticancer activity; Chromone; Coumarin; Docking study; Imidazole.

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