Spectroscopic and electronic structure calculation of a potential antibacterial agent incorporating pyrido-dipyrimidine-dione moiety using first principles
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- 作者：Shaheen Fatmaa ; Abha Bishnoia ; Vineeta Singhb ; Fatmah A.M. Al-Omaryc ; Ali A. El-Emamc ; Shilendra Pathakd ; Ruchi Srivastavad ; Onkar Prasadd ; Leena Sinhad ; sinhaleena27@gmail.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Vibrational analysis ; DFT ; Antibacterial agent
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 April 2016
- 年：2016
- 卷：1110
- 期：Complete
- 页码：128-137
- 全文大小：1809 K
文摘
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Spectroscopic analysis of a novel antibacterial compound pyrido-dipyrimidine-dione moiety.
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High dipole moment and βtotal values predict a good non-linear optical bearing.
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Molecular docking studies reflect inhibitory activity against Staphylococcus.