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In silico study, synthesis, and evaluation of the antimalarial activity of hybrid dimethoxy pyrazole 1,3,5‐triazine derivatives
Author(s) -
Gogoi Pinku,
Shakya Anshul,
Ghosh Surajit K.,
Gogoi Neelutpal,
Gahtori Prashant,
Singh Nardev,
Bhattacharyya Dibya R.,
Singh Udaya P.,
Bhat Hans R.
Publication year - 2021
Publication title -
journal of biochemical and molecular toxicology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.526
H-Index - 58
eISSN - 1099-0461
pISSN - 1095-6670
DOI - 10.1002/jbt.22682
Subject(s) - in silico , pyrazole , plasmodium falciparum , antimalarial agent , malaria , combinatorial chemistry , chemistry , triazine , chloroquine , drug , docking (animal) , stereochemistry , pharmacology , computational biology , biology , biochemistry , medicine , organic chemistry , nursing , immunology , gene
Abstract Malaria continues to become a major global health problem, particularly in Sub‐Saharan Africa, Asia, and Latin America. The widespread emergence of resistance to first‐line drugs has further bolstered an urgent need for a new and cost‐effective antimalarial(s). Thus, the present study enumerates the synthesis of novel hybrid dimethoxy pyrazole 1,3,5‐triazine derivatives 7 ( a – j ) and their in silico results short‐listed three compounds with good binding energies and dock scores. Docking analysis shows that hydrogen‐bonding predominates and typically involves key residues, such as Asp54, Tyr170, Ile164, and Arg122. The in vitro antimalarial evaluation of three top‐ranked compounds ( 7e , 7g , and 7h ) showed half‐maximal inhibitory concentration values range from 53.85 to 100 μg/ml against chloroquine‐sensitive strain 3D7 of Plasmodium falciparum . Compound 7e may be utilized as a lead for further optimization work in drug discovery due to good antimalarial activity.