02041nas a2200277   4500000000100000008004100001260001200042653003200054653002800086653002900114653003100143653003400174100001600208700001300224700001300237700001300250700001500263700001700278700001800295245012300313856008700436300000800523490000700531520121100538022001401749       2020                            d  c05/202010aBond topological properties10aCharge density analysis10aElectrostatic properties10aHirshfeld surface analysis10aQuantum chemical calculations1 aRajendran N1 aMookan N1 aSamuel I1 aMookan S1 aMunusamy G1 aGurudeeban S1 aKaliamurthi S00aA theoretical study of chemical bonding and topological and electrostatic properties of the anti-leprosy drug dapsone.  uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC7228959/pdf/894_2020_Article_4393.pdf  a1380 v263 a<p>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).</p>  a0948-5023