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International Journal of Pharmaceutical InvestigationNOW IN
Article

Design and in silico Prediction of New Methylenedioxyphenyl Derivatives as DNA Topoisomerase II Inhibitors

Swati Rathore1, Maadhu Reddemma2, Neha Rai1, Richa Tripathy Tiwari1, Shaheen Begum3, Shailendra Patil4, Asmita Gajbhiye Patil1★★ Corresponding author

  1. 1Department of Pharmaceutical Sciences, Dr. Hari Singh Gour Vishwavidyalaya (A Central University), Sagar, Madhya Pradesh, INDIA.
  2. 2Department of Pharmaceutical Chemistry, Seven Hills College of Pharmacy, Venkatramapuram, Tanapalli, Tirupati, Andhra Pradesh, INDIA.
  3. 3Department of Pharmaceutical Chemistry, Institute of Pharmaceutical Technology, Sri Padmavati Mahila Visvavidyalayam, Tirupati, Andhra Pradesh, INDIA.
  4. 4Department of Pharmacy, SVN Institute of Pharmaceutical Sciences, Swami Vivekanand University, Sagar, Madhya Pradesh, INDIA.

CORRESPONDENCE

Asmita Gajbhiye Patil

Department of Pharmaceutical Sciences, Dr. Hari Singh Gour Vishwavidyalaya (A Central University), Sagar, Madhya Pradesh, INDIA.

drasmitapatil27@gmail.com

Received: 27-01-2023; Revised: 24-02-2023; Accepted: 30-03-2023.

Volume 13, Issue 3 · pp. 548–558 · PUBLISHED · DOI: 10.5530/ijpi.13.3.068

View on IJPI original site ↗

ABSTRACT

Background:Cancer is the world’s leading cause of death; more than ten million people die from cancer each year. Rate of morbidity and mortality is increasing day by day. As a result, utilizing chemoinformatics techniques, a novel series of Methylenedioxyphenyl linked with 3,4,5- trimethoxyphenyl/ 2,5- dimethoxyphenyl and pyrimidine has been designed, docked and in-silico predictions of pharmacokinetic, and toxicological parameters. Materials and Methods:A novel class of Methylenedioxyphenyl derivatives was docked by using AutoDock Vina software to reveal the interaction of these derivatives with the active site topoisomerase-II with PBD ID 5GWK. In addition to the above, the ADME studies were performed using Swiss ADME software and the toxicity parameters using the pkCSM online tool. Results: Many derivatives were found to be more active than the standard drug etoposide in docking studies. Binding interaction pattern of selected compounds were studied with the active sites of DNA topoisomerase-II (PBD ID 5GWK) by docking simulation. The results of the screening revealed that compounds B9, B12, B13, B15, B16, B17, B18, B22, and B23 were more active candidates of the series. Conclusion: Molecular docking and ADME/Tox properties of new methylenedioxyphenyl derivatives have been described. As a result, nine compounds from the intended series showed improved docking scores with suitable ADME/Tox properties and satisfactory topo II inhibiting activity, thus these compounds may be the effective inhibitors of topoisomerase IIα enzyme.

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    Rathore, S., Reddemma, M., Rai, N., Tiwari, R. T., Begum, S., Patil, S., & Patil, A. G. (). Design and in silico Prediction of New Methylenedioxyphenyl Derivatives as DNA Topoisomerase II Inhibitors. International Journal of Pharmaceutical Investigation, 13(3), 548–558. https://doi.org/10.5530/ijpi.13.3.068