An energetic and topological approach to understanding the interplay of noncovalent interactions in a series of crystalline spiropyrrolizine compounds
Synthesis of quinoline-containing spiropyrrolizine was achieved via a 1, 3-dipolar
cycloaddition reaction of azomethine ylide (generated in situ from ninhydrin and l-proline) …
cycloaddition reaction of azomethine ylide (generated in situ from ninhydrin and l-proline) …
Structure-property relationship in thioxotriaza-spiro derivative: Crystal structure and molecular docking analysis against SARS-CoV-2 main protease
AHU Kumar, KG Vindya, KJ Pampa… - Journal of Molecular …, 2022 - Elsevier
Detailed structural and non-covalent interactions in thioxotriaza-spiroderivative (DZ2) are
investigated by single crystal structure anslysis and computational approaches. Its results …
investigated by single crystal structure anslysis and computational approaches. Its results …
Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
M Kowalik, J Brzeski, M Gawrońska, K Kazimierczuk… - …, 2021 - pubs.rsc.org
Four sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)
sulfamoyl] phenyl} acetamide (1a), N-{4-[(3-methoxyphenyl) sulfamoyl] phenyl} acetamide …
sulfamoyl] phenyl} acetamide (1a), N-{4-[(3-methoxyphenyl) sulfamoyl] phenyl} acetamide …
A comprehensive picture of the structures, energies, and bonding in the alanine dimers
High level quantum mechanical computations and extensive stochastic searches of the
potential energy surfaces of the Alanine dimers uncover rich and complex structural and …
potential energy surfaces of the Alanine dimers uncover rich and complex structural and …
Exploring the effect of substituents on the supramolecular assemblies built by non-covalent interactions in three closely related 1, 3, 4-oxadiazole-2 (3H)-thione …
LH Al-Wahaibi, V Krishnan, HM Hassan… - Journal of Molecular …, 2024 - Elsevier
Abstract Three closely related 1, 3, 4-oxadiazole-2 (3H)-thione N-Mannich bases were
synthesized and characterized by spectroscopic and single crystal X-ray diffraction methods …
synthesized and characterized by spectroscopic and single crystal X-ray diffraction methods …
[HTML][HTML] Investigating the intermolecular interactions in the explicitly solvated complexes of lomustine with water and ethanol
Lomustine is an alkylating chemotherapy drug that is used to treat diverse types of cancer,
including brain tumors, Hodgkin's lymphoma, and non-Hodgkin's lymphoma, which works by …
including brain tumors, Hodgkin's lymphoma, and non-Hodgkin's lymphoma, which works by …
Spectroscopic, solvation effects and MD simulation of an adamantane-carbohydrazide derivative, a potential antiviral agent
The spectroscopic, solvent effects, reactivity and MD simulations of N'-[(1E)-(2, 6-
dichlorophenyl-methylidene] adamantane-1-carbohydrazide (DMC) are reported. Solvation …
dichlorophenyl-methylidene] adamantane-1-carbohydrazide (DMC) are reported. Solvation …
Novel Adamantane-Linked Isothiourea Derivatives as Potential Chemotherapeutic Agents: Synthesis, Structural Insights, and Antimicrobial/Anti-Proliferative Profiles
FAM Al-Omary, N Alvarez, LS Al-Rasheed, N Veiga… - ACS …, 2023 - ACS Publications
In this study, two adamantane-linked isothiourea derivatives containing a common 4-
chlorophenyl substituent coupled with 4-nitrobenzyl or 4-bromobenzyl moieties were …
chlorophenyl substituent coupled with 4-nitrobenzyl or 4-bromobenzyl moieties were …
Structural insights and docking analysis of adamantane-linked 1, 2, 4-triazole derivatives as potential 11β-HSD1 inhibitors
The solid-state structural analysis and docking studies of three adamantane-linked 1, 2, 4-
triazole derivatives are presented. Crystal structure analyses revealed that compound 2 …
triazole derivatives are presented. Crystal structure analyses revealed that compound 2 …
Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1, 2, 4-Triazole N-Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface …
Structural analysis and docking studies of three adamantane-linked 1, 2, 4-triazole N-
Mannich bases (1–3) are presented. Compounds 1, 2 and 3 crystallized in the monoclinic P …
Mannich bases (1–3) are presented. Compounds 1, 2 and 3 crystallized in the monoclinic P …