Record Details

Theoretical analysis of the reactivity of chloroquine and hydroxychloroquine

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Theoretical analysis of the reactivity of chloroquine and hydroxychloroquine
 
Creator Omer, Rebaz Anwar
Ahmed, Lana O
Koparir, Matin
Koparir, Pelin
 
Subject Chloroquine
Density Functional Theory (DFT)
ESP
MOMO-LUMO
Hydroxychloroquine
Hartree-Fock (HF)
 
Description 1828-1834
Chloroquine (CQ) and Hydroxychloroquine (HCQ) have a low safety margin and its toxic effects are closely related to the ingested dose. Both drugs were tested for reactivity under different conditions but still need to be understood. A thermodynamic and kinetic study with control the electronic properties also show the reaction of the molecule. In this study, theoretical calculations have been performed using Density Functional Theory (DFT) and Hartree-Fock (HF) to find the band gap energy and determine a suitable basis set. A computation based on B3LYP level was accomplished to obtain the geometrical structures for both CQ and HCQ molecules. Based on the B3LYP/6-31G(d,p) basis set, DFT measurements of frontier molecular orbitals and molecular electrostatic potentials have been implemented for both CQ and HCQ. The atomic charge distribution of nitrogen and oxygen is calculated for CQ and HCQ using DFT and HF on a basis set 6-31G**. Ab initio DFT with HF at 6-31G** basis set is performed for thermodynamic analysis for both CQ and HCQ structures.
 
Date 2020-12-03T09:21:26Z
2020-12-03T09:21:26Z
2020-12
 
Type Article
 
Identifier 0975-0975(Online); 0376-4710(Print)
http://nopr.niscair.res.in/handle/123456789/55737
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJC-A Vol.59A(12) [December 2020]