Generative adversarial network (GAN) model-based design of potent SARS-CoV-2 M inhibitors using the electron density of ligands and 3D binding pockets: insights from molecular docking, dynamics simulation, and MM-GBSA analysis.

Deep learning-based generative adversarial network (GAN) frameworks have recently been developed to expedite the drug discovery process. These models generate novel molecules from scratch and validate them through molecular docking simulation to identify the most promising candidates for a given drug target. In this study, the SARS-CoV-2 main protease (M) was selected as the drug target.

Small-Molecule:Polymer Composites for Transparent Films with Visible Emission.

The analysis of the shift in photoluminescence emission for a blend of polyvinylcarbazole and acrylonitrile derivative compounds is reported. The small-molecule compounds have different functional groups, phenyl, pyridine, or methyl phenyl, attached to an acrylonitrile group. According to the functional group, the blue emission for pure dye shifts to green or yellowish in the blend film.

Deconstructive annulation mediated one-pot synthesis of xanthene derivatives.

Direct conversion of naphthoxazines to diverse xanthene derivatives was achieved under one-pot operation through deconstructive annulation methodology. Sequential oxidative C(sp)-O/C(sp)-N cleavage followed by intramolecular/intermolecular annulation reaction was carried out under aerobic reaction conditions. Mechanistic analyses performed on the substrate revealed that the C(sp)-O bond cleavage supersedes the C(sp)-N bond scission.

A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione--Mannich derivatives: bioactivity and molecular docking.

Two 1,3,4-oxadiazole-2-thione--Mannich derivatives, specifically 5-(4-chlorophenyl)-3-[(2-trifluoromethylphenylamino)methyl]-1,3,4-oxadiazole-2(3)-thione (1) and 5-(4-chlorophenyl)-3-[(2,5-difluorophenylamino)methyl]-1,3,4-oxadiazole-2(3)-thione (2), were synthesized and then characterized by elemental analysis and NMR (H and C) spectroscopy and the single crystal X-ray diffraction method. The formed weak intermolecular interactions in the solid-state structures of these derivatives were thoroughly investigated utilizing a variety of theoretical tools such as Hirshfeld surface analysis and quantum theory of atoms in molecules (QTAIM). Furthermore, the CLP-PIXEL and density functional theory calculations were used to study the energetics of molecular dimers.

Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses.

A single crystal X-ray diffraction analysis was performed on two positional isomers (-tolyl and -tolyl) of acrylonitrile derivatives, namely, (Z)-3-(4-(pyridin-2-yl) phenyl)-2-(m-tolyl) acrylonitrile () and (Z)-3-(4-(pyridin-2-yl)phenyl)-2-(p-tolyl) acrylonitrile (). Compound crystallized in the monoclinic 2/n space group with two crystallographically independent molecules. Compound also possesses two crystallographically independent molecules and crystallized in the triclinic -1 space group.

Comprehensive screening of marine metabolites against class B1 metallo-β-lactamases of using two-pronged approach.

The emergence of antibiotic resistance is one of the major global threats in healthcare. Metallo-β-Lactamases (MBL) are a class of enzymes in bacteria that cleave β-lactam antibiotics and confer resistance. MBLs are further divided into subclasses B1, B2 and B3.

X-ray Structures and Computational Studies of Two Bioactive 2-(Adamantane-1-carbonyl)--substituted Hydrazine-1-carbothioamides.

Two biologically active adamantane-linked hydrazine-1-carbothioamide derivatives, namely 2-(adamantane-1-carbonyl)--(-butyl)hydrazine-1-carbothioamide) and 2-(adamantane-1-carbonyl)--cyclohexylhydrazine-1-carbothioamide have been synthesized. X-ray analysis was conducted to study the effect of the -butyl and cyclohexyl moieties on the intermolecular interactions and conformation of the molecules in the solid state. X-ray analysis reveals that compound exhibits folded conformation, whereas compound adopts extended conformation.

Synthesis and in vitro antibacterial, antifungal, anti-proliferative activities of novel adamantane-containing thiazole compounds.

A series of (Z)-N-(adamantan-1-yl)-3,4-diarylthiazol-2(3H)-imines (5a-r) was synthesized via condensation of 1-(adamantan-1-yl)-3-arylthioureas (3a-c) with various aryl bromomethyl ketones (4a-f). The structures of the synthesized compounds were characterized by H NMR, C NMR and by X-ray crystallography. The in vitro inhibitory activities of the synthesized compounds were assessed against a panel of Gram-positive and Gram-negative bacteria, and pathogenic fungi.

Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1,2,4-Triazole -Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface Analysis, 11β-HSD1 Molecular Docking and ADMET Prediction.

Structural analysis and docking studies of three adamantane-linked 1,2,4-triazole -Mannich bases (-) are presented. Compounds , and crystallized in the monoclinic 2/, 2 and 2/ space groups, respectively. Crystal packing of was stabilized by intermolecular C-H⋯O interactions, whereas compounds and were stabilized through intermolecular C-H⋯N, C-H⋯S and C-H⋯π interactions.

Supramolecular Self-Assembly Mediated by Multiple Hydrogen Bonds and the Importance of C-S···N Chalcogen Bonds in '-(Adamantan-2-ylidene)hydrazide Derivatives.

The present article comprehensively examines six '-(adamantan-2-ylidene)hydrazide derivatives using the Hirshfeld surface analysis, PIXEL energy for molecular dimers, lattice energies for crystal packing, and topological analysis for intramolecular and intermolecular interactions. The crystal structure of one of the '-(adamantan-2-ylidene)hydrazide derivatives, namely, '-(adamantan-2-ylidene)-5-bromothiophene-2-carbohydrazide , CHNOSBr, has been determined and analyzed in detail along with five closely related structures. The molecular conformation of is locked by an intramolecular C-S···N chalcogen bond as found in one of its closely related structure, namely, '-(adamantan-2-ylidene)thiophene-2-carbohydrazide.

Heteroleptic pincer palladium(II) complex coated orthopedic implants impede the AbaI/AbaR quorum sensing system and biofilm development by .

Implant-associated infections mediated by biofilms have become a major concern in the healthcare sector. As biofilm formation by this important pathogen is mediated by quorum sensing, quorum sensing inhibitors (QSI) have gained much attention. The present study confirms that novel thiazolinyl-picolinamide based palladium(II) complexes had good biofilm disruptive and QSI properties against .

Crystallographic and Theoretical Exploration of Weak Hydrogen Bonds in Arylmethyl '-(adamantan-1-yl)piperidine-1-carbothioimidates and Molecular Docking Analysis.

Crystal structures of two potential chemotherapeutic agents, namely 4-nitrobenzyl '-(adamantan-1-yl)piperidine-1-carbothioimidate and 4-bromobenzyl '-(adamantan-1-yl)piperidine-1-carbothioimidate , have been analyzed in detail. X-ray analysis reveals that the molecular conformations of these compounds are strikingly different. These two structures are compared with two of their closely related structures.

Structural Insights of Three 2,4-Disubstituted Dihydropyrimidine-5-carbonitriles as Potential Dihydrofolate Reductase Inhibitors.

In this report, we describe the structural characterization of three 2,4-disubstituted-dihydropyrimidine-5-carbonitrile derivatives, namely 2-{[(4-nitrophenyl)methyl]sulfanyl}-6-oxo-4-propyl-1,6-dihydropyrimidine-5-carbonitrile , 4-(2-methylpropyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carbonitrile , and 2-[(2-ethoxyethyl)sulfanyl]-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile monohydrate . An X-ray diffraction analysis revealed that these compounds were crystallized in the centrosymmetric space groups and adopt an L-shaped conformation. One of the compounds () crystallized with a water molecule.

Solution and Solid-State Photophysical Properties of Positional Isomeric Acrylonitrile Derivatives with Core Pyridine and Phenyl Moieties: Experimental and DFT Studies.

The compounds ()-2-(phenyl)-3-(2,4,5-trimethoxyphenyl)acrylonitrile with one side (2,4,5-MeO-), one symmetrical (2,2')-2,2'-(1,4-phenylene)bis(3-(2,4,5-trimethoxyphenyl)acrylonitrile), (both sides with (2,4,5-MeO-), and three positional isomers with pyridine ()-2-(pyridin-2- 3, or 4-yl)-3-(2,4,5-trimethoxyphenyl)acrylonitrile, - were synthetized and characterized by UV-Vis, fluorescence, IR, H-NMR, and EI mass spectrometry as well as single crystal X-ray diffraction (SCXRD). The optical properties were strongly influenced by the solvent (hyperchromic and hypochromic shift), which were compared with the solid state. According to the solvatochromism theory, the excited-state () and ground-state () dipole moments were calculated based on the variation of Stokes shift with the solvent's relative permittivity, refractive index, and polarity parameters.

Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies.

A selective triazole-based COX-2 inhibitor, 4-(4-chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4-1,2,4-triazole, CHClFNS, has been synthesized, and its crystal structure was determined at 150 K. Single-crystal X-ray diffraction analysis revealed that the thiophene ring was disordered over two orientations. The crystal structure is stabilized by weak hydrogen and chalcogen bonds and unorthodox F···π and S···C(π) contacts.

Probing the Effect of Halogen Substituents (Br, Cl, and F) on the Non-covalent Interactions in 1-(Adamantan-1-yl)-3-arylthiourea Derivatives: A Theoretical Study.

The effect of halogen substituents (X = Br, Cl, and F) on the crystal packing and intra- and intermolecular interactions in four adamantane-thiourea hybrid derivatives is investigated using different theoretical tools. The bromo and chloro derivatives exhibit 3D isostructurality as evident from lattice parameters, molecular conformation, and crystal packing. The density functional theory study suggests that the molecular conformation of the parent (unsubstituted) and fluoro derivatives exhibits a stable low energy anti-syn conformation.

X-ray and theoretical investigation of ()-3-(adamantan-1-yl)-1-(phenyl or 3-chlorophenyl)--(4-bromobenzyl)isothioureas: an exploration involving weak non-covalent interactions, chemotherapeutic activities and QM/MM binding energy.

A detailed exploration of crystal packing of two adamantane-isothiourea hybrid derivatives along with a known closely related structure has been performed to delineate the effect of halogen substituents and the role of weak intermolecular interactions in their supramolecular architectures. The adamantane-isothiourea hybrid derivatives used in the present study are ()-3-(Adamantan-1-yl)--(4-bromobenzyl)-1-phenylisothiourea (), CHBrNS and ()-3-(Adamantan-1-yl)--(4-bromobenzyl)-1-(3-chlorophenyl)isothiourea (), CHBrClNS, characterized by X-ray crystallography. The X-ray structures revealed that the molecular conformation of and are different and stabilized by intramolecular C-H···N interactions.

Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study.

Two potential bioactive pyrimidine-5-carbonitrile derivatives have been synthesized and characterized by spectroscopic techniques (H and C-NMR) and the three dimensional structures were elucidated by single crystal X-ray diffraction at low temperature (160 K). In both structures, the molecular conformation is locked by an intramolecular C-H⋯C interaction involving the cyano and CH of the thiophene and phenyl rings. The intermolecular interactions were analyzed in a qualitative manner based on the Hirshfeld surface and 2D-fingerprint plots.

Substrate controlled, regioselective carbopalladation for the one-pot synthesis of C4-substituted tetrahydroisoquinoline analogues.

6- cyclization reaction through regioselective carbopalladation was demonstrated with -(2-halobenzyl)--allylamines to furnish the corresponding C4-substituted tetrahydroisoquinoline derivatives. The scope of the reaction was extended to the synthesis of C4-quaternary tetrahydroisoquinoline derivatives also. The nature of the substituent on the olefin moiety dictates the course of the carbopalladation sequence.

The Maize () Mutation Alters Leaf Patterning through Increased Cytokinin Signaling.

Leaf morphogenesis requires growth polarized along three axes-proximal-distal (P-D) axis, medial-lateral axis, and abaxial-adaxial axis. Grass leaves display a prominent P-D polarity consisting of a proximal sheath separated from the distal blade by the auricle and ligule. Although proper specification of the four segments is essential for normal morphology, our knowledge is incomplete regarding the mechanisms that influence P-D specification in monocots such as maize ().

Quantitative assessment of the nature of noncovalent interactions in -substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights from crystallographic and QTAIM analysis.

Three adamantane-1,3,4-thiadiazole hybrid derivatives namely; -ethyl-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amine I, -(4-fluorophenyl)-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amine II and (4-bromophenyl)-5-(adamantan-1-yl)--1,3,4-thiadiazole-2-amine III, have been synthesized and crystal structures have been determined at low temperature. The structures revealed that the orientation of the amino group is different in non-halogenated structures. Intra- and intermolecular interactions were characterized on the basis of the quantum theory of atoms-in-molecules (QTAIM) approach.

Marine bacterial DNase curtails virulence and disrupts biofilms of and nonalbicans species.

is one of the most prevalent fungal pathogens in clinical settings which form antibiotic-resistant biofilms on biomedical devices. Hence, there is a need for non-antimicrobial alternatives to combat these infections. The present study investigates the anti-biofilm effect of marine bacterial DNase by targeting the eDNA present in the biofilms of spp.