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Selvaraj Chandrabose
Department of Bioinformatics, Alagappa University

Mechanism-Based Inactivation (MBI) of AKR1C3 through Quantum Mechanical Calculations and structure-based drug design 

Aldo–Keto Reductases C3 (AKR1C3) plays an imperial role in the human metabolism of all steroid hormones, the biosynthesis of neuro steroids and bile acids, the metabolism of conjugated steroids, and synthetic therapeutic steroids [1]. Among the AKR1 enzymes, the AKR1C3, control the concentrations of active ligands for nuclear receptors and control their ligand occupancy and trans-activation, they also regulate the number of neuro-steroids that can modulate the activity of GABAA and NMDA receptors [2]. While the complete reaction mechanism of AKR1 is well studied, the identification of reversible drug candidates is the perfect solution for the control of AKR1 enzyme. In this, the Mechanism-Based Inactivation (MBI), commonly an inhibitor that produces irreversible inhibition of the AKR1C3 enzyme, and that irreversibly prevents the enzyme from catalyzing its reaction [3]. Here, we have examined the co-factor reversible reaction using the QM based studies and applied structure-based methods for the identification of new drug candidates. We believe that these drug candidates may have strong potency to emerge as the drugs for controlling the expression of AKR1C3 enzyme. 

Acknowledgement: The authors CS and SKS thankfully acknowledge RUSA-Phase 2.0 Policy (TNmulti-Gen), Dept. of Edn, Govt. of India (Grant No: F.24-51/2014-U).


  1. Rižner, T.L. and Penning, T.M., 2014. Steroids, 79, pp.49-63.
  2. Liu, Y., et al., 2020. Journal of Medicinal Chemistry.
  3. Maurer, T.S. and Fung, H.L., 2000. Aaps Pharmsci, 2(1), pp.68-77.