DFT and molecular docking studies of self-assembly of sulfone analogues and graphene
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ORIGINAL PAPER
DFT and molecular docking studies of self-assembly of sulfone analogues and graphene Jamelah S. Al-Otaibi 1 & Aljawhara H. Almuqrin 2 & Y. Sheena Mary 3 & Y. Shyma Mary 3 & C. Van Alsenoy 4 Received: 1 July 2020 / Accepted: 14 September 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Detection and qualification process related to impurities assume importance in pharmacological drug development programs, and the present article gives the structural and spectral characterization of sulfone derivatives their self-assembly with graphene sheets theoretically. The investigation of adsorption behavior of sulfone compounds can provide valuable information about its reactivity and electronic and structural properties. Three-dimensional electrostatic potential diagrams were mapped. The frontier orbital energies and energy bandgaps of the molecules were computed. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO analysis. Docking was executed to investigate binding areas of chemical compounds. Bioactivity scores show that the pharmacokinetic and pharmacological properties of the ligands are appropriate leading to be considered potential drug agents. The obtained theoretical wavenumber results of the present study were fully compatible with the experimental results. Keywords DFT . Sulfone . Docking . SERS . NLO
Introduction Dapsone is a sulfone derivative used in leprosy treatment and has many adverse consequences and resistance to treatment to date [1, 2]. It is used for malaria and pneumonia [3–7]. It is used to treat certain type of skin disorder and is used with other drugs to treat Hansen’s disease. It works by reducing inflammation and ceasing the growth of bacteria. Dapsone was successfully used to treat dermatological disorders, those characterized by abnormal accumulation of neutrophil and Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04546-7) contains supplementary material, which is available to authorized users. * Y. Sheena Mary [email protected] 1
Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia
2
Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia
3
Department of Physics, Fatima Mata National College (Autonomous), Kollam, Kerala, India
4
Department of Chemistry, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium
eosinophils [8]. Dapsone should be considered a therapeutic option for recalcitrant eosinophilic annular erythema [9]. It may be a successful treatment for chronic spontaneous urticaria [10]. Moura et al. reported neutral, mono-protonated, and di-protonated dapsone theoretical and experimental electronic spectra [11]. Dapsone has attracted interest as a conductive organic polymer and as corrosion inhibitor [12, 13]. Ravichandran et al. reported aminophenylsulfonyl derivative’s synthesis, do
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