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OJB©

Online Journal of Bioinformatics©

Onl J Bioinform©


Established 1995

ISSN  1443-2250

 

Volume 25 (1) : 26-35, 2024

 Quantum optimization of competitive inhibitors of Dihydrofolate Reductase

 

Srivastava V1, Singh SK 2, Khan F3, Mishra BN 4

 

1,3,4 Department of Biotechnology, Institute of Engineering & Technology, U. P. Technical University, Sitapur Road, Lucknow-and 2Bioinformatics Centre, Madurai Kamaraj University Madurai Tamil Nadu, India

 

ABSTRACT


Srivastava V, Singh SK, Khan F, Mishra BN Quantum optimization of competitive inhibitors of Dihydrofolate Reductase, Onl J Bioinform., 25 (1) : 36-42, 2024. We describe quantum optimization for inhibitors for Dihydrofolate  Reductase (DHFR).  The result of ab initio Hartree fock calculations for drug molecules optimization correlated with 50% inhibition concentrations (IC50), as most efficient inhibitor of DHFR receptor to predict IC50 of drugs before synthesis.

 

Key words: Dihydrofolate reductase (DHFR), ab initio modeling, inhibition concentration, inhibitor optimization, quantum method.

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