These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
141 related articles for article (PubMed ID: 34381897)
1. Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile. Shanmugapriya N; Balachandran V; Revathi B; Narayana B; Salian VV; Vanasundari K; Sivakumar C Heliyon; 2021 Jul; 7(7):e07634. PubMed ID: 34381897 [TBL] [Abstract][Full Text] [Related]
2. Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT-IR, FT-Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - quantum chemical approach. Jenepha Mary SJ; Pradhan S; James C Spectrochim Acta A Mol Biomol Spectrosc; 2021 Apr; 251():119388. PubMed ID: 33503560 [TBL] [Abstract][Full Text] [Related]
3. Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods. Radder SB; Melavanki R; Hiremath SM; Kusanur R; Khemalapure SS; Jeyaseelan SC Heliyon; 2021 Nov; 7(11):e08429. PubMed ID: 34877424 [TBL] [Abstract][Full Text] [Related]
4. Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods. Muthu S; Ramachandran G Spectrochim Acta A Mol Biomol Spectrosc; 2014; 121():394-403. PubMed ID: 24280302 [TBL] [Abstract][Full Text] [Related]
5. Synthesis, biological screening and in silico studies of new N-phenyl-4-(1,3-diaryl-1H-pyrazol-4-yl)thiazol-2-amine derivatives as potential antifungal and antitubercular agents. Nandurkar Y; Bhoye MR; Maliwal D; Pissurlenkar RRS; Chavan A; Katade S; Mhaske PC Eur J Med Chem; 2023 Oct; 258():115548. PubMed ID: 37307623 [TBL] [Abstract][Full Text] [Related]
6. Synthesis and DFT computations on structural, electronic and vibrational spectra, RDG analysis and molecular docking of novel Anti COVID-19 molecule 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate. Dexlin XDD; Tarika JDD; Kumar SM; Mariappan A; Beaula TJ J Mol Struct; 2021 Dec; 1246():131165. PubMed ID: 36532120 [TBL] [Abstract][Full Text] [Related]
7. Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT-IR, FT-Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide - dimer. Mary SJJ; Siddique MUM; Pradhan S; Jayaprakash V; James C Spectrochim Acta A Mol Biomol Spectrosc; 2021 Jan; 244():118825. PubMed ID: 32866803 [TBL] [Abstract][Full Text] [Related]
8. Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method. Kuruvilla TK; Prasana JC; Muthu S; George J; Mathew SA Spectrochim Acta A Mol Biomol Spectrosc; 2018 Jan; 188():382-393. PubMed ID: 28756257 [TBL] [Abstract][Full Text] [Related]
9. Molecular structure, FT-IR, vibrational assignments, HOMO-LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone. Mary YS; Panicker CY; Sapnakumari M; Narayana B; Sarojini BK; Al-Saadi AA; Van Alsenoy C; War JA; Fun HK Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():473-82. PubMed ID: 25448948 [TBL] [Abstract][Full Text] [Related]
10. FT-IR, NBO, HOMO-LUMO, MEP analysis and molecular docking study of 1-[3-(4-Fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone. Mary YS; Panicker CY; Sapnakumari M; Narayana B; Sarojini BK; Al-Saadi AA; Van Alsenoy C; War JA Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():483-93. PubMed ID: 25448949 [TBL] [Abstract][Full Text] [Related]
11. Synthesis of new thiazolyl-pyrazolyl-1,2,3-triazole derivatives as potential antimicrobial agents. Nalawade J; Shinde A; Chavan A; Patil S; Suryavanshi M; Modak M; Choudhari P; Bobade VD; Mhaske PC Eur J Med Chem; 2019 Oct; 179():649-659. PubMed ID: 31279297 [TBL] [Abstract][Full Text] [Related]