Synthesis, spectroscopic, DFT, HSA binding and docking studies of new 1,5-bis(4-chlorophenyl)-3-(2-(4-methylpiperazin-1-yl)quinolin-3yl)pentan e-1,5-dione
DC Field | Value | Language |
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dc.contributor.author | Murugesan, Arul | - |
dc.contributor.author | Singh, Thishana | - |
dc.contributor.author | Rajamanikandan, Ramar | - |
dc.contributor.author | Vinu, Madhan | - |
dc.contributor.author | Ilanchelian, Malaichamy | - |
dc.contributor.author | Lin, Chia-Her | - |
dc.contributor.author | Gengan, Robert Moonsamy | - |
dc.date.accessioned | 2022-06-09T08:40:17Z | - |
dc.date.available | 2022-06-09T08:40:17Z | - |
dc.date.created | 2022-06-09 | - |
dc.date.issued | 2021-01 | - |
dc.identifier.issn | 0022-2860 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/84576 | - |
dc.description.abstract | 1,5-Bis(4-chlorophenyl)-3-(2-(4-methylpiperazin-1-yl)quinolin-3-yl)pentane-1,5-dione was synthesised and characterised using single-crystal X-ray Crystallography, FT-IR, H-1-NMR, C-13-NMR and UV-Visible spectroscopy. DFT calculations were performed at the B3LYP/6-311++G (d.p) level of theory in the gas phase. Frontier Molecular Orbitals (FMO) yielded HOMO-LUMO energy as: E-HOMO = -6.015 eV, E-LUMO = 2.525 eV and energy gap, similar to E-gap = 3.490 eV. Fukui Function Analysis (FFA) indicated the reactive sites for electrophilic, and nucleophilic attack. The molecule's electrophilic addition site is 4-N in the piperazine group with a value of 0.020. The site for nucleophilic attack is both 13-C and 15-C in the quinoline group with values of 0.02 and 0.031 respectively. The biological activity was elucidated by molecular docking studies that gave a similar to G value for HSA binding of -26.44 kJ mol(-1) which is approximately similar to the experimental value obtained from emission spectral data of -32.15 kJ mol(-1). (C) 2020 Elsevier B.V. All rights reserved. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER | - |
dc.relation.isPartOf | JOURNAL OF MOLECULAR STRUCTURE | - |
dc.title | Synthesis, spectroscopic, DFT, HSA binding and docking studies of new 1,5-bis(4-chlorophenyl)-3-(2-(4-methylpiperazin-1-yl)quinolin-3yl)pentan e-1,5-dione | - |
dc.type | Article | - |
dc.type.rims | ART | - |
dc.description.journalClass | 1 | - |
dc.identifier.wosid | 000587468000094 | - |
dc.identifier.doi | 10.1016/j.molstruc.2020.129260 | - |
dc.identifier.bibliographicCitation | JOURNAL OF MOLECULAR STRUCTURE, v.1223 | - |
dc.description.isOpenAccess | N | - |
dc.identifier.scopusid | 2-s2.0-85090909341 | - |
dc.citation.title | JOURNAL OF MOLECULAR STRUCTURE | - |
dc.citation.volume | 1223 | - |
dc.contributor.affiliatedAuthor | Rajamanikandan, Ramar | - |
dc.type.docType | Article | - |
dc.subject.keywordAuthor | Michael reaction | - |
dc.subject.keywordAuthor | DFT | - |
dc.subject.keywordAuthor | HSA protein | - |
dc.subject.keywordAuthor | Molecular docking | - |
dc.subject.keywordPlus | HUMAN SERUM-ALBUMIN | - |
dc.subject.keywordPlus | MOLECULAR DOCKING | - |
dc.subject.keywordPlus | BIOLOGICAL EVALUATION | - |
dc.subject.keywordPlus | PERTURBATION-THEORY | - |
dc.subject.keywordPlus | BASIS-SET | - |
dc.subject.keywordPlus | DERIVATIVES | - |
dc.subject.keywordPlus | DNA | - |
dc.subject.keywordPlus | DESIGN | - |
dc.subject.keywordPlus | SERIES | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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