Thiazole-pyrazoline hybrids as potential antimicrobial agent: Synthesis, biological evaluation, molecular docking, DFT studies and POM analysis

RHH Salih, AH Hasan, NH Hussen, FE Hawaiz… - Journal of Molecular …, 2023 - Elsevier
In this study, an efficient synthesis of new thiazole-pyrazoline hybrids was investigated and
hybrids were screened for their antimicrobial activities against four species of pathogenic …

Quasi liquid Schiff bases from trans-2-hexenal and cytosine and l-leucine with potential antieczematic and antiarthritic activities: Synthesis, structure and quantum …

P Surendar, T Pooventhiran, S Rajam… - Journal of Molecular …, 2021 - Elsevier
Abstract Trans-2-hexenal, a naturally compound found to be present abundantly in tea. We
synthesized imines/Schiff bases by the condensation of trans-2-hexenal with bioactive …

Synthesis, spectral properties, chemical descriptors and light harvesting studies of a new bioactive azo imidazole compound

VS Kumar, YS Mary, K Pradhan, D Brahman… - Journal of Molecular …, 2020 - Elsevier
The manuscript presents the synthesis and detailed spectral calculations of a new
azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3 …

Two neoteric pyrazole compounds as potential anti-cancer agents: synthesis, electronic structure, physico-chemical properties and docking analysis

R Thomas, YS Mary, KS Resmi, B Narayana… - Journal of Molecular …, 2019 - Elsevier
Abstract The pyrazole derivatives,(E)-4-(2-(3-chlorophenyl) hydrazono)-5-methyl-2, 4-
dihydro-3H-pyrazol-3-one (CPHMP) and 4-(2-(2, 4, 5-trichlorophenyl) hydrazinyl)-2, 4 …

[PDF][PDF] Organic quasi-liquid Schiff bases from biomolecules: Synthesis, structure and quantum mechanical studies

P Surendar, T Pooventhiran… - … Res. Appl. Chem, 2023 - biointerfaceresearch.com
Phenylacetaldehyde, a naturally occurring plant-derived, occurs in vegetables and flowers
during storage. We synthesized Schiff bases using phenylacetaldehyde and three natural …

Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent …

T Pooventhiran, U Bhattacharyya, DJ Rao… - Structural Chemistry, 2020 - Springer
Cenobamate, which is a voltage-gated sodium channel (VGSC) blocker, finds its full
application in several anti-epileptic medications. This manuscript tries to look at the structure …

Adsorption of adipic acid in Al/BN/P nanocages: DFT investigations

JS Al-Otaibi, YS Mary, YS Mary… - Journal of Molecular …, 2021 - Springer
Drug delivery clusters based on nanocages recently have been the most capable to study.
Adipic acid (ADPA) interaction mechanism over nanocages of X (Al/B) 12Y (N/P) 12 was …

Spectral analysis and DFT investigation of some benzopyran analogues and their self-assemblies with graphene

JS Al-Otaibi, YS Mary, YS Mary, S Kaya… - Journal of Molecular …, 2020 - Elsevier
Spectroscopic analysis and different quantum mechanical studies of four phramaceutically
active flavanoid compounds, 5, 7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one …

Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS …

R Yadav, S Hasan, S Mahato, I Celik, YS Mary… - Journal of molecular …, 2021 - Elsevier
The scientific community is continuously working to discover drug candidates against
potential targets of SARS-CoV-2, but effective treatment has not been discovered yet. The …

Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: detailed study of structure, spectroscopic characteristics, other potential applications and …

JS Al-Otaibi, YS Mary, S Armaković… - Journal of Molecular …, 2020 - Elsevier
Three cocrystals of pyrazinamide (PYZ) with 2, 4-dihydroxy benzoic acid (2, 4HBA-PYZ), 2, 6-
dihydroxybenzoic acid (2, 6HBA-PYZ) and 3, 5-dihydroxybenzoic acid (3, 5HBA-PYZ) are …