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Structural Chemistry

, Volume 30, Issue 6, pp 2379–2387 | Cite as

Biological activity of some ACAT inhibitors in the light of DFT-based quantum descriptors

  • Sutapa Mondal RoyEmail author
  • Bhumika K. Sharma
  • Debesh R. RoyEmail author
Original Research

Abstract

A detailed investigation is performed for a series of 24 aminosulfonyl carbamates as acyl-CoA: cholesterol O-acyltransferase (ACAT) inhibitors. The biological activity of aminosulfonyl carbamates in terms of log (IC50) has been estimated by developing suitable quantum chemical descriptors in the light of density functional theory. In order to understand inhibitor-biosystem interactions and to identify potential descriptors, a model biosystem is considered which comprises five different nucleic acid bases. Accordingly, two global descriptors, viz. electron affinity (EA) and energy transfer during the interaction between inhibitors and biosystems (∆E), and a local descriptor, viz. group atomic charges on sulfonyl moiety (∑QSul), are developed toward understanding bio-activity of aminosulfonyl carbamates. It is noteworthy to achieve that the three-parameter regression model for considered parameters EA, ∆E, and ∑QSul is observed to predict about 90% activities of aminosulfonyl carbamates in terms of log(IC50). The developed regression model is also statistically validated and successfully tested for unknown compounds.

Keywords

QSAR Density functional theory ACAT inhibitors IC50 Aminosulfonyl carbamates NA bases 

Notes

Funding information

BKS received UGC-RGNF fellowship (RGNF-2017-18-SC-GUJ-35487). DRR received financial support from the SERB, New Delhi, Govt. of India (Grant No. EMR/2016/005830).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of ChemistryUka Tarsadia UniversityTarsadiIndia
  2. 2.Department of Applied Physics, S. V. National Institute of Technology, Materials and Biophysics GroupSuratIndia

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