Polarizability: a promising descriptor to study chemical-biological interactions.

Molecular Diversity
Hiteshi TandonVandana Suhag

Abstract

Recently, we have defined atomic polarizability, a Conceptual Density Functional Theory (CDFT)-based reactivity descriptor, through an empirical method. Though the method is empirical, it is competent enough to meet the criteria of periodic descriptors and exhibit relativistic effect. Since the atomic data are very accurate, we have applied them to determine molecular polarizability. Molecular polarizability is an electronic parameter and has an impact on chemical-biological interactions. Thus, it plays a pivotal role in explaining such interactions through Structure Activity Relationships (SAR). In the present work, we have explored the application of polarizability in the real field through investigation of chemical-biological interactions in terms of molecular polarizability. A Quantitative Structure-Activity Relationship (QSAR) model is constructed to account for electronic effects owing to polarizability in ligand-substrate interactions. The study involves the prediction of various biological activities in terms of minimum block concentration, relative biological response, inhibitory growth concentration or binding affinity. Superior results are presented for the predicted and observed activities which support the accuracy...Continue Reading

References

Aug 1, 1991·Journal of Pharmaceutical Sciences·M H AbrahamN P Franks
May 1, 1965·Proceedings of the National Academy of Sciences of the United States of America·D AginD Holtzman
Dec 1, 1969·Archives of Biochemistry and Biophysics·E Kutter, C Hansch
Feb 17, 1994·Nature·N P Franks, W R Lieb
Apr 25, 2001·The Journal of Membrane Biology·A Kondratiev, R Hahin
Apr 25, 2001·The Journal of Membrane Biology·R Hahin, A Kondratiev
Jul 11, 2002·Chemical Reviews·Cynthia D SelassieCorwin Hansch
Jul 31, 2002·Biochemistry·Subramaniam EswaramoorthySubramanyam Swaminathan
Sep 1, 1953·British Journal of Pharmacology and Chemotherapy·R WIEN, D F MASON
Oct 16, 2004·Journal of Medicinal Chemistry·Jeffrey J SutherlandDonald F Weaver
Feb 2, 2010·European Journal of Medicinal Chemistry·Andrew G Mercader, Alicia B Pomilio
Apr 23, 2010·Journal of Molecular Modeling·Peter PolitzerFelipe A Bulat
Nov 18, 2011·Journal of Chemical Information and Modeling·Paolo Tosco, Thomas Balle
Jul 19, 2012·Journal of Chemical Information and Modeling·Andreas KlamtPaolo Tosco
Mar 1, 2016·Journal of Cheminformatics·César R García-JacasLisset Cabrera-Leyva
Feb 27, 2019·Expert Opinion on Drug Discovery·Edgar López-LópezJosé L Medina-Franco
Sep 8, 2019·Journal of Molecular Modeling·Hiteshi TandonVandana Suhag
Oct 28, 2019·Journal of Computational Chemistry·César R García-JacasFelix Martinez-Rios

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Citations

Jan 22, 2021·Physical Chemistry Chemical Physics : PCCP·Leonardo M LeidensCarlos A Figueroa
Feb 16, 2021·The Journal of Physical Chemistry. B·Viktor F Rozsa, Giulia Galli

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Software Mentioned

COSMOsar3D
COMSIA extra
Minitab
hfill
QuBiLS
COMSIA basic
HQSAR
CoMFA
- MIDAS

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