Pass and Swiss ADME collaborated in silico docking approach to the synthesis of certain pyrazoline spacer compounds for dihydrofolate reductase inhibition and antimalarial activity

Authors

DOI:

https://doi.org/10.3329/bjp.v13i1.33625

Keywords:

Antimalarial, Dihydrofolate reductase, In silico

Abstract

New series of pyrazoline spacer compounds were prepared by the reaction between benzimidazole chalcones and (2-methyl-5-nitro-imidazole-1-yl)-acetic acid hydrazide by the sensible use of Michael addition. The building blocks used for the synthesis of pyrazoline derivatives were opted by using virtual screening by molinspiration search engine. The hypothetically resulted pyrazoline spacer compounds from this list are checked for their reliability on other in silico drug designing online web services like PASS online bioactivity, Swiss ADME predictor. The docking study on final four pyrazoline compounds was carried out using Accelrys Discovery Studio 3.5. These synthesized compounds were, later, characterized with the help of UV, IR, mass and 1H NMR techniques. These compounds were further screened for their in vitro antimalarial effect. The PASS, Swiss ADME assisted docking approach and the use of combo heterocyclic ring with pyrazoline scaffold were found to be beneficial to derive and synthesize effective antimalarial agents in the present study.

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Author Biographies

Krishnakumar Lohidakshan, Department of Pharmaceutical Chemistry, Acharya and B. M. Reddy College of Pharmacy, Bengaluru 560107, Karnataka, India

Assistant Professor

Manju Rajan, Department of Pharmaceutical Chemistry, Nirmala College of Health Science, Meloor 680311, Kerala, India

Associate Professor

Andhale Ganesh, Department of Pharmaceutical Chemistry, Acharya and B. M. Reddy College of Pharmacy, Bengaluru 560107, Karnataka, India

Assistant Professor

Mathew Paul, Department of Chemistry, Christ College, Irinjalakuda 680125, Kerala, India

Associate Pofessor, Head of the Department

Jithu Jerin, Department of Pharmaceutical Chemistry, Acharya and B. M. Reddy College of Pharmacy, Bengaluru 560107, Karnataka, India

Assistant Professor

Published

2018-01-25

How to Cite

Lohidakshan, K., M. Rajan, A. Ganesh, M. Paul, and J. Jerin. “Pass and Swiss ADME Collaborated in Silico Docking Approach to the Synthesis of Certain Pyrazoline Spacer Compounds for Dihydrofolate Reductase Inhibition and Antimalarial Activity”. Bangladesh Journal of Pharmacology, vol. 13, no. 1, Jan. 2018, pp. 23-29, doi:10.3329/bjp.v13i1.33625.

Issue

Section

Research Articles