Synthesis, solvent role (water and DMSO), antimicrobial activity, reactivity analysis, inter and intramolecular charge transfer, topology, and molecular docking studies …
N Elangovan, S Sowrirajan, N Arumugam… - Journal of Molecular …, 2023 - Elsevier
In the current study, a molecule (E)-3-(((9H-purin-6-yl) imino) methyl) phenol (A3H) was
made and its structure was characterized through the application of spectroscopic …
made and its structure was characterized through the application of spectroscopic …
Supramolecular charge-transfer complex generated by the interaction between tin (II) 2, 3-naphtalocyanine as a donor with DDQ as an acceptor: Spectroscopic …
The charge-transfer (CT) phenomenon has attracted the attention of many researchers since
it was discovered by Robert Mulliken in 1969. Complexes generated through CT interactions …
it was discovered by Robert Mulliken in 1969. Complexes generated through CT interactions …
Enhancing the antipsychotic effect of risperidone by increasing its binding affinity to serotonin receptor via picric acid: A molecular dynamics simulation
The aim of this study was to assess the utility of inexpensive techniques in evaluating the
interactions of risperidone (Ris) with different traditional π-acceptors, with subsequent …
interactions of risperidone (Ris) with different traditional π-acceptors, with subsequent …
Design, synthesis, characterizing and DFT calculations of a binary CT complex co-crystal of bioactive moieties in different polar solvents to investigate its …
Imidazole (IM) and salicylic acid (SA) have a significant class among the medical compound.
These are widely used as topical drugs like antifungal, antibacterial, anticancer …
These are widely used as topical drugs like antifungal, antibacterial, anticancer …
Synthesis and characterization of a novel Mannich base benzimidazole derivative to explore interaction with human serum albumin and antimicrobial property …
FM Mashood Ahamed, B Shakya… - Journal of Biomolecular …, 2023 - Taylor & Francis
The novel Mannich base benzimidazole derivative (CB-1), 1-((1H-benzo [d] imidazol-1-yl)(3-
chlorophenyl) methyl)-3-phenylurea) has been designed and synthesized by reacting …
chlorophenyl) methyl)-3-phenylurea) has been designed and synthesized by reacting …
[HTML][HTML] Virtual screening, pharmacokinetic, and DFT studies of anticancer compounds as potential V600E-BRAF kinase inhibitors
MAPK signaling is a key regulator of fundamental cellular processes such as growth,
proliferation, differentiation, migration, and apoptosis. 1, 2 Signal transmission is enabled by …
proliferation, differentiation, migration, and apoptosis. 1, 2 Signal transmission is enabled by …
Solvent–solute and Non-covalent interactions on bis (4-Piperidinonium ethyl ketal) oxalate compound: DFT calculations and in Silico Drug-Target Profiling
M Jemai, N Issaoui, T Roisnel, AS Kazachenko… - Journal of Molecular …, 2023 - Elsevier
In the present paper, we deliver the synthesis, experimental results, and theoretical
examination of a newly developed organic supramolecular compound, entitled bis (4 …
examination of a newly developed organic supramolecular compound, entitled bis (4 …
1-D MOF [Ag2(C10H10N3O3S)2(C4H8N)2]n: photocatalytic treatment, crystallographic evaluation, ADMET parameters, CT-DNA and anticancer activity
Newly synthesized dinuclear crystalline polymer, the silver complex of bidentate
Sulfamethoxazole (Ag-SMX) in the presence of secondary ligand pyrrolidine has been …
Sulfamethoxazole (Ag-SMX) in the presence of secondary ligand pyrrolidine has been …
Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation
In this study, a comparative experimental and theoretical investigation of the isolation,
characterization, and molecular electronic investigation of natural andrographolide is …
characterization, and molecular electronic investigation of natural andrographolide is …
Discovery of new 1,4-disubstituted 1,2,3-triazoles: in silico ADME profiling, molecular docking and biological evaluation studies
In this work, eight new 1, 2, 3-triazoles (6a–h) were synthesized from acetylenes'“click”
reaction with p-substituted azide derivatives. The structures of the compounds were …
reaction with p-substituted azide derivatives. The structures of the compounds were …