Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies
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ORIGINAL PAPER
Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene Aljawhara H. Almuqrin 1 & Jamelah S. Al-Otaibi 2 & Y. Sheena Mary 3 & Renjith Thomas 4 & Savaş Kaya 5 & Dilara Özbakır Işın 6 Received: 7 May 2020 / Accepted: 21 July 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Spectroscopic analysis and different quantum mechanical studies of four pharmaceutically active compounds phenacetin, pacetanisidide, 4′-butoxyacetanilide, and 4′-(3-chloropropoxy)acetanilide are reported in this manuscript. Simulated IR spectrum of these compounds was compared with experimentally available data, and essential functional group assignments were made. We also report the frontier orbital properties and other derived local energy descriptors which talks about the relative stability and reactivity. Photovoltaic efficiency of the compounds was studied from the simulated electronic spectra. The compound was found to interact with graphene and fullerene, to form molecular self-assembly. These self-assemblies showed tremendous enhancement in various physicochemical properties when compared with its constituents. The nature of the interactions between studied chemical species was discussed with the help of chemical reactivity principles. Biological activity of the compounds was predicted using molecular docking studies. It is interesting to see that on adsorption with a graphene/fullerene surface, all adsorbed complex shows enhancement in the Raman activity giving surface enhanced Raman spectra (SERS). This can be used for the detection of these drugs in a pharmacological or biological sample. Interestingly the graphene/fullerene drug molecular assembly shows enhanced biological activity when compared with individual drug molecules.
Keywords DFT . Graphene . Fullerene . Acetanilide . Molecular docking
Introduction Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04485-3) contains supplementary material, which is available to authorized users. * Y. Sheena Mary [email protected] 1
Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia
2
Department of Chemistry, 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, St. Berchmans College (Autonomous), Changanacherry, Kerala, India
5
Department of Pharmacy, Sivas Cumhuriyet University, Health Services Vocational School, 58140 Sivas, Turkey
6
Department of Chemistry, Sivas Cumhuriyet University Faculty of Science, Sivas, Turkey
Benzamide derivatives have biological and pharmacological activities such as inhibition of acetylcholinesterase, [1] antimicrobial, antioxidant [2], inhibition of chymotrypsin [3], antiasthmatic [4], and anti-human immunodeficiency virus activity [5]. A number o
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