ArticleJournal of molecular modeling2020
A theoretical study of chemical bonding and topological and electrostatic properties of the anti-leprosy drug dapsone.
Article in Journal of molecular modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 22 citations in OpenAlex.
- 4-Fluorophenyl Tagging as a Diagnostic Tool for Monitoring Sulfur Oxidation States via 19F NMR.The Journal of organic chemistry · 2026Article
- Synthesis, physico-chemical characterization, and environmental applications of meso porous crosslinked poly (azomethine-sulfone)s.Scientific reports · 2022Article
- Specific Treatment Exists for SARS-CoV-2 ARDS.Vaccines · 2021Article
- 4,4'-Diaminodiphenyl Sulfone (DDS) as an Inflammasome Competitor.International journal of molecular sciences · 2020Article
- The Neuroinflammasome in Alzheimer's Disease and Cerebral Stroke.Dementia and geriatric cognitive disorders extraArticle
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
7 authors at 5 institutions in 2 countries.
Funding
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).
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Registered trials
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