Conformational analysis and quantum descriptors of two bifonazole derivatives of immense anti-tuber potential by using v
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ORIGINAL RESEARCH
Conformational analysis and quantum descriptors of two bifonazole derivatives of immense anti-tuber potential by using vibrational spectroscopy and molecular docking studies Y. Sheena Mary 1
&
Y. Shyma Mary 1 & Goncagül Serdaroğlu 2 & B. K. Sarojini 3
Received: 18 August 2020 / Accepted: 10 November 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract 1-[([1,1I-Biphenyl]-4-yl](phenyl)methyl]-1H-imidazolium-2,5-dichloro-3,6-dihydroxy-cyclohexa-2,5-diene-1,4-dione (BCAA) and 1-[([1,1I-Biphenyl]-4-yl](phenyl)methyl]-1H-imidazolium-4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (BDDQ) were synthesized and characterized using spectral analysis. The fundamental structural aspects of these derivatives have been examined based on optimized geometry, spectroscopic behavior, intermolecular interaction, chemical reactivity, and molecular docking analysis. The most stable minimum energy conformer of the title molecules was identified by potential energy surface scan along the rotational bonds. Accordingly, global and local chemical reactivity descriptors were investigated. The wavenumber downshift of different modes is noted. Title molecules exhibit inhibitory activity against different receptors. Keywords DFT . Bifonazole . MEP . NLO . Docking
Introduction Bifonazole is a substituted imidazole analogue and an antifungal agent that suppresses skin and nails from infection [1, 2]. It blocks the biosynthetic pathway of fungal ergosterol and has terpenoid bio-synthesis inhibition [3]. Bifonazole as a topical cream, powder, and lotion is available [4]. Bifonazole is chemically effective in skin and nail fungal infections with widespread occurrences and available in cream market as mycospore [5]. Literature survey shows that the existence of many analytical techniques for quantitative bifonazole analysis. Methods include HPLC, derivative spectrophotometry, and bifonazole assay extractive visible spectrophotometry [6–13]. Ismail et al. reported methods for bifonazole testing
* Y. Sheena Mary [email protected] 1
Department of Physics, Fatima Mata National College(Autonomous), Kollam, Kerala, India
2
Faculty of Education, Math. and Sci. Edu, Sivas Cumhuriyet University, 58140 Sivas, Turkey
3
Department of Industrial Chemistry, Mangalore University, Mangalagangothri, Karnataka 574199, India
in pure drug and other formulation [14]. Shahada et al. reported investigations of a chloranil piperidine derivative [15]. Electron donor-acceptor relations of morpholine, chloranilic acid, and picric acid as charge transfer complex are reported [16, 17]. Theoretical studies on chloranilic acid are recorded on inelastic neutron scattering, Raman, infrared, and DFT [17]. The structure and properties of complexes of chloranilic acid involvement are reported [18, 19]. Recently, a new chloranilate has been identified for molecular structure, spectroscopy, dielectric, and thermal analysis [20]. Zheng et al. have studied imidazolium-dependent ionic liquids with specific
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