Niranjana Devi Rajendran1,2, Natarajan Mookan3, Israel Samuel4, Sarath Babu Mookan5, Govindarajan Munusamy6, Selvaraj Gurudeeban7, Satyavani Kaliamurthi7. 1. Research Centre of Physics, Fatima College, Madurai, 625018, Tamil Nadu, China. 2. Research and Postgraduate, Department of Physics, The American College, Madurai, 625002, Tamil Nadu, India. 3. College of Biological, Chemical Sciences and Engineering, Jiaxing University, Jiaxing, Zhejiang, 314001, China. natarajanmkudu@mail.zjxu.edu.cn. 4. Research and Postgraduate, Department of Physics, The American College, Madurai, 625002, Tamil Nadu, India. israel.samuel@gmail.com. 5. Department of Chemistry, Gargi College, University of Delhi, New Delhi, 110049, India. sarathbabum@gargi.du.ac.in. 6. Arignar Anna Government Arts and Science College, Nehru Nagar, Karaikal, Puducherry State, India. 7. Center of Interdisciplinary Science-Computational Life Sciences, College of Food Science and Engineering, Henan University of Technology, Zhengzhou High-tech Industrial Development Zone, 100 Lianhua Street, Zhengzhou, Henan, 450001, China.
Abstract
The theoretical charge density study for the gas phase of anti-leprosy drug Dapsone has been carried out in the light of the theory of atoms in molecules using density functional theory employing B3LYP(6-311G++(d, p) hybrid functional completed with dispersion corrections. The Hirshfeld surface analysis as well as fingerprint plots has been utilized to visualize and quantify the intermolecular contacts present in the molecule. The topological properties such as electron density and its Laplacian, delocalization index have been elucidated to throw light into the chemical bonding and atomic and molecular details. The electron localization function has been used to visualize and deduce information on the lone pair and the subshells of the Cl atom. The electrostatic potential visualizes the positive and negative electrostatic potential regions which are susceptible to nucleophilic and electrophilic attack. On the whole, this study provides an exact mechanism, interaction, and topological and electrostatic properties of the drug through theoretical insights which all will be a platform for our further investigation of the interaction between dapsone and dihydropteroate synthase (DHPS).
The theoretical charge density study for the gas phase of anti-leprosy drug n class="Chemical">Dapsone has been carried out in the light of the theory of atoms in molecules using density functional theory employing B3LYP(6-311G++(d, p) hybrid functional completed with dispersion corrections. The Hirshfeld surface analysis as well as fingerprint plots has been utilized to visualize and quantify the intermolecular contacts present in the molecule. The topological properties such as electron density and its Laplacian, delocalization index have been elucidated to throw light into the chemical bonding and atomic and molecular details. The electron localization function has been used to visualize and deduce information on the lone pair and the subshells of the Cl atom. The electrostatic potential visualizes the positive and negative electrostatic potential regions which are susceptible to nucleophilic and electrophilic attack. On the whole, this study provides an exact mechanism, interaction, and topological and electrostatic properties of the drug through theoretical insights which all will be a platform for our further investigation of the interaction between dapsone and dihydropteroate synthase (DHPS).
Entities:
Keywords:
Bond topological properties; Charge density analysis; Electrostatic properties; Hirshfeld surface analysis; Quantum chemical calculations
Authors: Alfred B Tiono; Alassane Dicko; Dennis A Ndububa; Tsiri Agbenyega; Simon Pitmang; Jacob Awobusuyi; Allan Pamba; Stephan Duparc; Li-Ean Goh; Emma Harrell; Nick Carter; Stephen A Ward; Brian Greenwood; Peter A Winstanley Journal: Am J Trop Med Hyg Date: 2009-12 Impact factor: 2.345
Authors: Zul Premji; Rich E Umeh; Seth Owusu-Agyei; Fabian Esamai; Emmanuel U Ezedinachi; Stephen Oguche; Steffen Borrmann; Akintunde Sowunmi; Stephan Duparc; Paula L Kirby; Allan Pamba; Lynda Kellam; Robert Guiguemdé; Brian Greenwood; Stephen A Ward; Peter A Winstanley Journal: PLoS One Date: 2009-08-19 Impact factor: 3.240