Carbonic anhydrase as a model for biophysical and physical-organic studies of proteins and protein− ligand binding

VM Krishnamurthy, GK Kaufman, AR Urbach… - Chemical …, 2008 - ACS Publications
Carbonic anhydrase (CA, EC 4.2. 1.1) is a protein that is especially well-suited to serve as a
model in many types of studies in biophysics, bioanalysis, the physical-organic chemistry of …

Hybrid QSPR models for the prediction of the free energy of solvation of organic solute/solvent pairs

TN Borhani, S García-Muñoz, CV Luciani… - Physical Chemistry …, 2019 - pubs.rsc.org
Due to the importance of the Gibbs free energy of solvation in understanding many
physicochemical phenomena, including lipophilicity, phase equilibria and liquid-phase …

[PDF][PDF] Computer assisted QSAR/QSPR approaches–a review

BF Begam, JS Kumar - Indian Journal of Science and Technology, 2016 - academia.edu
Abstract Background/Objectives: Quantitative Structure–Activity Relationship
(QSAR)/Quantitative Structure–Property Relationship (QSPR) model is based on changes in …

Molecular Docking, Molecular Dynamics Simulations, Computational Screening to Design Quorum Sensing Inhibitors Targeting LuxP of Vibrio harveyi and Its …

S Rajamanikandan, J Jeyakanthan… - Applied Biochemistry and …, 2017 - Springer
Quorum sensing (QS) plays an important role in the biofilm formation, production of
virulence factors and stress responses in Vibrio harveyi. Therefore, interrupting QS is a …

Identification of inhibitor binding site in human sirtuin 2 using molecular docking and dynamics simulations

S Sakkiah, M Arooj, MR Kumar, SH Eom, KW Lee - PLoS One, 2013 - journals.plos.org
The ability to identify the site of a protein that can bind with high affinity to small, drug-like
compounds has been an important goal in drug design. Sirtuin 2 (SIRT2), histone …

Exploring the inhibitory potential of bioactive compound from Luffa acutangula against NF-κB—a molecular docking and dynamics approach

V Ramar, S Pappu - Computational biology and chemistry, 2016 - Elsevier
Nuclear factor kappa B (NF-κB) is a transcription factor, plays a crucial role in the regulation
of various physiological processes such as differentiation, cell proliferation and apoptosis. It …

Synthesis of new coumarins complemented by quantum chemical studies

AA Al-Amiery, YK Al-Majedy, AAH Kadhum… - Research on Chemical …, 2016 - Springer
Abstract New coumarins, namely (E)-N′-(2-methylbenzylidene)-2-((2-oxo-2H-chromen-4-
yl) oxy) acetohydrazide 4, N-(4-oxo-2-(o-tolyl) thiazolidin-3-yl)-2-((2-oxo-2H-chromen-4-yl) …

Some QSAR studies for a group of sulfonamide Schiff base as carbonic anhydrase CA II inhibitors

E Eroglu - International Journal of Molecular Sciences, 2008 - mdpi.com
In the present study, quantitative structure–activity-relationship (QSAR) study on a group of
sulfonamide Schiff-base inhibitors of Carbonic Anhydrase (CA) enzyme has been carried …

QSAR analysis of 2-benzoxazolyl hydrazone derivatives for anticancer activity and its possible target prediction

NS Hari Narayana Moorthy, NS Cerqueira… - Medicinal Chemistry …, 2012 - Springer
QSAR studies on a series of 2-benzoxazolyl hydrazone derivatives against various cancer
cell lines were carried out to interpret the physicochemical properties responsible for the …

Prediction of binding modes and affinities of 4-substituted-2, 3, 5, 6-tetrafluorobenzenesulfonamide inhibitors to the carbonic anhydrase receptor by docking and …

PN Samanta, KK Das - Journal of Molecular Graphics and Modelling, 2016 - Elsevier
Inhibition activities of a series of 4-substituted-2, 3, 5, 6-tetrafluorobenzenesulfonamides
against the human carbonic anhydrase II (HCAII) enzyme have been explored by employing …