Chemometric Approach to Chiral Recognition Using Molecular Spectroscopy

Abstract

Discrimination of enantiomers by means of a chiral auxiliary can be combined with ordinary molecular spectroscopy and regression modeling to provide a rapid spectroscopic method for the determination of enantiomeric composition of unknown samples. This technique is known as chiral analysis by regression modeling of spectral data (CARMSD). This article describes the basic principles of regression modeling and how regression modeling can be used with ordinary spectroscopic data to produce robust regression models that can predict the enantiomeric composition of unknown samples solely on the basis of their spectral signatures. A major advantage of CARMSD is that prior separation of the enantiomers is not a requirement.

A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2

“…of benzene rings of the drug candidates were the considered as variables. These variables with calculated binding energies were used to correlate with structure-activity relationship using multiple linear regression (MLR) (Fakayode et al, 2009;Liu et al, 2017;Mark & Workman, 2007). Multiple liner regression was performed using XLSTAT (Adinsoft, 2010).…”

Structure-Guided Antiviral Peptides Identification Targeting the HIV-1 Integrase

“…Various tools such as ProtParam, Peptide Property Calculator, Gravy Calculator, and PepCalc were employed to extract various properties of these peptides, including the distribution of acidic (A), basic (B), aromatic (AR), nonpolar (NP), and polar (P) amino acids, molecular weight, extinction coefficient, approximate volume, and net charge at pH 7. − A stepwise multiple linear regression was performed to examine the relationship between the variables and the docking score. Subsequently, the SAR was correlated with the docking score through multiple linear regression analysis. , Finally, a principal component analysis biplot was generated based on the four most important properties of the peptides.…”

Virtual screening, molecular dynamics and structure–activity relationship studies to identify potent approved drugs for Covid-19 treatment

“…Topological polar surface area (TPSA, Å 2 ), molecular weight (MW, gmol −1 ), XLogP3-AA, hydrogen bond donor (HBD), hydrogen bond acceptor (HBA), number of the rotatable bonds (ROTB), number of H, C, O, Cl, F atoms, single bonds (SB) count, number of double bonds (DB) and number of benzene rings of the drug candidates were studied as variables. Along with calculated binding energies, these variables were applied to correlate with the SAR by multiple linear regression (MLR) (Fakayode et al., 2009 ; Mark & Workman, 2007 ). MLR was carried out with XLSTAT (Adinsoft, 2010 ).…”