Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, doc
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ORIGINAL PAPER
Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC Jamelah S. Al-Otaibi 1 & Aljawhara H. Almuqrin 2 & Y. Sheena Mary 3 & Y. Shyma Mary 3 & Renjith Thomas 4 Received: 8 July 2020 / Accepted: 31 August 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Cocrystals are of immense applications in crystal engineering and pharmaceutical chemistry. Hydrochlorothiazide is found to form cocrystals with picolinamide (H1), tetramethylpyrazine (H2) and piperazine (H3). It was characterized using IR spectra, and quantum mechanical calculations for geometry and other properties. Frontier orbital energies are used to predict the energy properties and model the possible charge transfer between the constituents of the cocrystal. The frontier molecular orbital analysis indicates chemical reactivity and bioactivity of the cocrystals. The MEP surface reveals the various reactive surfaces in the cocrystal 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 TDDFT method with CAM-B3LYP functional were used to investigate the suitability of the cocrystals to be used in DSSC. Moreover, the molecular docking analysis proves that the cocrystals can act as potential inhibitors and paves the way for developing effective drugs. Keywords DFT . MEP . DSSC . LHE . Hydrochlorothiazide
Introduction Hydrochlorothiazide is a medicine usually used as a diuretic that works by changing capacity of the kidneys to maintain water by regulating hypertension and oedema [1]. Tetramethylpyrazine is a biologically active alkaloid with a pleasant taste and found in many natural compounds [2]. Cocrystals are beneficial in pharmaceutics due to their enhanced physicochemical and biological properties when Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04528-9) contains supplementary material, which is available to authorized users. * Renjith Thomas [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, St. Berchmans College (Autonomous), Changanassery, Kerala, India
compared with the parent compounds [3]. Crystal engineering is hence widely used to control the physicochemical properties of drugs [4]. Gopi et al. and Sanphui et al. reported that the physicochemical properties of hydrochlorothiazide had been changed by cocrystallization with other drugs [5, 6]. Al-Otaibi et al. reported DFT investigations of the cocrystals of pyrazinamide [7] and hydrochlorothiazide [8]. Vongpatanasin [9] reported th
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