DFT and MD simulations and molecular docking of co-crystals of octafluoro-1,4-diiodobutane with phenazine and acridine
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ORIGINAL RESEARCH
DFT and MD simulations and molecular docking of co-crystals of octafluoro-1,4-diiodobutane with phenazine and acridine Y. Sheena Mary 1 & Y. Shyma Mary 1 & Vivek Chandramohan 2 & Naveen Kumar 2 & C. Van Alsenoy 3 & Maria Cristina Gamberini 4 Received: 7 July 2020 / Accepted: 10 August 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Co-crystals are of immense applications in crystal engineering and pharmaceutical chemistry. Co-crystals of octafluoro-1,4diiodobutane with phenazine (PHEF) and acridine (ACRF) are investigated by DFT and MD simulations. It was characterized using quantum mechanical calculations for geometry and spectroscopic properties. Frontier orbital energies are used to predict the energy properties and model the possible charge transfer between the co-crystal constituents. The frontier molecular orbital analysis indicates chemical reactivity and bioactivity of the co-crystals. The MEP surface reveals the various reactive surfaces in the co-crystal system, which is very important in deciding various biological activities. The UV-Vis spectra show the possible electronic transitions of the molecules. Simulated electronic spectra using the TDDFT method with CAM-B3LYP functional was used to investigate the suitability of the co-crystals to be used in DSSC. Moreover, docking analysis proves that co-crystals can act as potential inhibitors and paves the way for developing effective drugs. Further MD simulations could identify the molecules binding energy and stability. Keywords DFT . MEP . MD simulations . Phenazine . Acridine
Introduction Phenazines are commonly used in Gram-negative and Grampositive bacteria as well as in the archaeal Methanosarcina genus [1, 2]. Phenazines have different bioactivities, act as virulence factors in infections, promote anaerobic survival, serve as signaling molecules, and have antimicrobial and Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11224-020-01616-7) contains supplementary material, which is available to authorized users. * Y. Sheena Mary [email protected] 1
Department of Physics, Fatima Mata National College (Autonomous), Kollam, Kerala, India
2
Department of Biotechnology, Siddaganga Institute of Technology, Tumakuru, Karnataka 572103, India
3
Department of Chemistry, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium
4
Department of Life Sciences, University of Modena and Reggio Emilia, via G. Campi 103, 41125 Modena, Italy
cytotoxic functions [3, 4]. Schiessl et al. [5] reported phenazines encouraging tolerance of clinically relevant antibiotics. Recently phenazine-porphyrine dyad preparation and evaluation of its physical, electrochemical, and photovoltaic properties were recorded [6]. Phenazines are highly conjugated hetero cycles that many convenient synthetic methods can structurally modify [7–9]. Kanekar et al. [10] reported the study of photo physical and theoretical properties of phenazine-amine for organic elec
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