Molecular Docking of Pharmaceutical Cocrystal As a Ligand: Do We Need to Rethink?

Article Chemistry, Organic

DFT Analysis and Molecular Docking Studies of the Cocrystals of Sulfathiazole-Theophylline and Sulfathiazole-Sulfanilamide

Yohannan Sheena Mary et al.

Summary: Cocrystals of sulfathiazole with theophylline and sulfanilamide have been investigated for their potential applications in crystal engineering and pharmaceutical chemistry. Various analyses such as natural bond orbital, nonlinear optical properties, and molecular geometries were conducted to understand the molecular structure and potential charge transfer within the cocrystals. Furthermore, the study also explored the suitability of these cocrystals for use in dye-sensitized solar cells and potential inhibitory effects in drug development through docking studies.

POLYCYCLIC AROMATIC COMPOUNDS (2022)

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Article Medicine, Research & Experimental

Investigating the Role of the Reduced Solubility of the Pirfenidone-Fumaric Acid Cocrystal in Sustaining the Release Rate from Its Tablet Dosage Form by Conducting Comparative Bioavailability Study in Healthy Human Volunteers

Nimmy Kumari et al.

Summary: This study prepared sustained-release (SR) formulations of the PFD-FA cocrystal, studied its comparative bioavailability, and found that the cocrystal acted as an SR formulation and was bioequivalent to the reference formulation.

MOLECULAR PHARMACEUTICS (2022)

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Article Chemistry, Multidisciplinary

Anticancer potential of novel 5-Fluorouracil co-crystals against MCF7 breast and SW480 colon cancer cell lines along with docking studies

Farhat Jubeen et al.

Summary: In this study, co-crystals of 5-Fluorouracil with four cyclic dimers of amino acids were prepared to improve its anticancer effectiveness. The co-crystals were characterized and tested on cancer cell lines, showing promising results.

ARABIAN JOURNAL OF CHEMISTRY (2022)

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Article Chemistry, Physical

Insights into solvation effects, spectroscopic, Hirshfeld surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations

Jamelah S. Al-Otaibi et al.

Summary: This work presents experimental and theoretical investigations on the electronic and vibrational properties of doxylamine succinate (DXS). Vibrational spectra were recorded and wavenumbers were assigned using potential energy distribution. Intermolecular hydrogen bonding contacts involving N-H·O and CH·O interactions were observed in DXS. Solvation free energy (SFE) of DXS in different solvents was determined. The non-covalent interactions in DXS were identified by electrostatic potential, electron localization function (ELF), localized orbital locator (LOL), and atoms-in-molecules (AIM) analysis. Molecular docking and simulations were employed to evaluate the binding energy of DXS against the SARS-CoV-2 protease. This study provides valuable insights into the potential activity of DXS.

JOURNAL OF MOLECULAR LIQUIDS (2022)

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Article Multidisciplinary Sciences

Spectroscopic, Structural, DFT and Molecular Docking Studies on Novel Cocrystal Salt Hydrate of Chromotropic Acid and Its Antibiofilm Activity

Syed Sibte Asghar Abidi et al.

Summary: A novel organic cocrystal salt hydrate (CTPTH) of Chromotropic acid with 1,10-phenanthroline was successfully obtained using both traditional solution method and liquid-assisted grinding method. The molecular properties were studied using density functional theory, and the non-bonding interaction between CTPTH and the active site of a bacterium crystal structure was investigated by molecular docking. The antibiofilm efficacy of CTPTH against the pathogenic bacterium Pseudomonas aeruginosa was also determined.

ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING (2021)

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Article Chemistry, Multidisciplinary