Experimental and computational approaches of a novel methyl (2E)-2-{[N-(2-formylphenyl)(4-methylbenzene)sulfonamido]methyl}-3-(4-chlorophenyl)prop-2-enoate: A potential antimicrobial agent and an inhibition of penicillin-binding protein
详细信息 查看全文
- 作者：S. Murugavela ; smurugavel27@gmail.com" class="auth_mail" title="E-mail the corresponding author ; V. Vetri velana ; Damodharan Kannanb ; Manickam Bakthadossb ; c
- 关键词：Sulfonamide ; Single crystal analysis ; Spectral ; DFT ; Antimicrobial ; Molecular docking
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：5 July 2016
- 年：2016
- 卷：1115
- 期：Complete
- 页码：33-54
- 全文大小：2586 K
文摘
- •
Structural and spectral investigation of MFMSC was carried out.
- •
NBO analysis, HOMO and LUMO energies and MEP distribution of the molecule were theoretically predicted.
- •
Thermo dynamical properties at different temperatures were calculated.
- •
In vitro antimicrobial activity and Molecular docking studies were reported.