4-AMINOQUINOLINE DERIVATIVES AS ANTIMALARIAL AGENTS: MOLECULAR DOCKING STUDI

MUKESH KUMAR KUMAWAT *

School of Pharmaceutical Sciences, Apeejay Stya University, Sohna, Gurugram, Haryana-122001, India.

MANOJ KUMAR SHARMA

School of Pharmaceutical Sciences, Apeejay Stya University, Sohna, Gurugram, Haryana-122001, India.

SUMIT TEWATIA

School of Pharmaceutical Sciences, Apeejay Stya University, Sohna, Gurugram, Haryana-122001, India.

*Author to whom correspondence should be addressed.


Abstract

Malaria is a parasite disease that can be lethal and is carried by mosquitoes. Scoring techniques that can evaluate intermolecular binding affinity or binding free energy are used to optimise and rank the molecular docking process. 15 variants of 4-aminoquinoline were docked in the binding pocket of the Oxidoreductase protein using the docking server's Ligand fit module (1ldg.pdb). The results demonstrated that the binding energies of compounds (N-(2-amino propyl)-7-chloro-quinoline-4-amine),  (3-(3-(7-chloroquinolin-4-yl amino)propyl)-2-phenyl-1,3thiazinan-4-one), and (3-(3-(7-chloroquinolin -4-ylamino)propoyl)-2-(4-nitrophenyl)-1,3thiazinan-4-one). As a result, three of the fifteen compounds will effectively combat various plasmodium strains. Future attempts by other researchers to produce new antimalarial drugs may benefit from additional study to synthesise these powerful compounds and assess their performance.

Keywords: Molecular docking study, 4-aminoquinolines, antimalarials


How to Cite

KUMAWAT, M. K., SHARMA, M. K., & TEWATIA, S. (2021). 4-AMINOQUINOLINE DERIVATIVES AS ANTIMALARIAL AGENTS: MOLECULAR DOCKING STUDI. UTTAR PRADESH JOURNAL OF ZOOLOGY, 42(24), 1286–1292. https://doi.org/10.56557/upjoz/2021/v42i243248

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References

Lee MR. Plants Against Malaria Part 2: Artemisia annua (Qinghaosu or the sweet wormwood), J. R. Coll. Physicians Edinb. 2002;32:300.

Kumawat MK, Chetia D. Synthesis, Antimalarial Activity Evaluation and Molecular Docking Studies of Some New Substituted Spiro-1,2,4,5-tetraoxane Derivatives. Pharm. Chem. J. (Springer) 2021;55(08):789-795.

Kumawat MK, Singh UP, Chetia D. Design and Discovery of 3,6-Substituted-1,2,4,5-tetraoxanes as Novel Class of Falcipain-2 Inhibitor for Antimalarial Action. Pharm. Chem. J. (Springer) 2019;53(09): 822-830.

Available: www.rbm.who.int/ what is malaria? Roll Back Malaria. World Health Organization, Geneva.

Kumawat MK, Parida P, Chetia D. Synthesis, Antimalarial Activity Evaluation and Docking Studies of Some Novel Tetraoxaquines. Med Chem Res. 2016;25(9):1993–2004.

Kumawat MK, Chetia D. Molecular Docking Studies of Some Novel Hybrid Tetraoxaquines & Dispirotetraoxanes as Antimalarial Agents. Int. J. Pharm. Sci. 2016;7(3):1353-1364.

Kumawat MK, Chetia D. Synthesis, Antimalarial Activity Evaluation and Molecular Docking Studies of Some Novel Dispiro-1,2,4,5-tetraoxanes. Bangladesh J Pharmacol. 2015;10:917-923.

Kumawat MK, Chetia D. Molecular Docking Studies of Some Novel 1,2,4,5-Tetraoxane Derivatives as Antimalarial Agents. World J Pharm Pharm Sci. 2015;4(10):890-908.

De Azevedo WF, Dias R. Computational methods for calculationligand-binding affinity. Curr. Drug Targets. 2008;9:1031-1039.

Friesner RA, Banks JL, Murphy RB, Halgren TA et al. A new approach for rapid, accurate docking and scoring method and assessment of docking accuracy. J. Med. Chem. 2004;1739-1749.

De Azevedo WF. Structure-based virtual screening. Curr. Drug Targets. 2010;11:261-263.

Singh J, Vijay S, Mansuri R, Rawal R, Kadian K, Sahoo GC, et al. Computational and experimental elucidation of Plasmodium falciparum phosphoethanolamine methyltransferase inhibitors: Pivotal drug target. PLoS ONE. 2019;14(8):e0221032.

Available:https://doi.org/10.1371/journal.pone.0221032

Singh J, Mansuri R, Vijay S et al. Docking predictions based Plasmodium falciparum phosphoethanolamine methyl transferase inhibitor identification and In-vitro antimalarial activity analysis. BMC Chemistry. 2019; 13:43.

Srivastava M, Singh H, Naik PK. Molecular Modeling Evaluation of the Antimalarial Activity of Artemisinin Analogues: Molecular Docking and Rescoring using Prime/MM-GBSA Approach. Curr. Res. J. Biol. Sci. 2010;2(2):83-102.