j. inst. sci. and tech. Journal of the Institute of Science and Technology 2536-4618 Igdir University 10.21597/jist.1390269 Computational Chemistry Hesaplamalı Kimya A Detailed Study of Solvent-Ligand Interactions and in Silico Biological Activity Predictions on Hydroxychloroquine https://orcid.org/0000-0002-0306-1509 Bilkan Mustafa Tuğfan TOKAT GAZİOSMANPAŞA ÜNİVERSİTESİ 06 01 2024 14 2 718 731 11 13 2023 01 30 2024 Copyright © 2011, Journal of the Institute of Science and Technology 2011 Journal of the Institute of Science and Technology

In this study, the effects of solvent environment changes, which are of critical importance in drug production processes, on the geometric structure and physicochemical parameters of the Hydroxychloroquine (HQC) molecule were investigated. For this purpose, optimized molecule structures were obtained using Density Functional Theory in vacuum and solvent environments. Based on the optimized structures, the molecule's thermochemical properties, atomic charges, and chemical reactivity data were calculated in vacuum and solvent environments. Moreover, the molecule's molecular electrostatic potential map and HOMO-LUMO contour maps were drawn. Vibrational frequencies, intensities, and assignments in solvent environments were determined. The characteristics of the hydrogen bonding interactions established between solvent molecules and HQC were determined in detail. ADME, toxicity, and drug-likeness predictions of the molecule were made. The study results showed that while the structural, chemical, and physical properties of the HQC molecule were severely affected when transferred to the solvent environment, they were less affected by the changes between solvent environments. In addition, very strong h-bond interactions are established between the solvent molecules and HQC.

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