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<p class="TitleMain">Electronic Structure and Molecular Docking Studies of an anti-HIV Drug: Stavudine</p>

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Title Statement <p class="TitleMain">Electronic Structure and Molecular Docking Studies of an anti-HIV Drug: Stavudine</p>
 
Added Entry - Uncontrolled Name Tiwari, Gargi ; Department of Physics, D.D.U. Patna University, Patna (Bihar)
Sharma, Dipendra ; Department of Physics, D.D.U. Patna University, Patna (Bihar)
Singh, N B; Department of Chemistry, SBSR Research & Technology Development Centre Sharda University, Knowledge Park-3, Greater Noida
 
Uncontrolled Index Term DFT, Drug, HIV, Molecular docking
 
Summary, etc. <p class="Abstract">For anti HIV activity, Stavudine (or D4T or Zerit) is an important nucleoside reverse transcriptase inhibitor (NRTI). Molecular geometry of this compound has been optimized by DFT B3LYP/6–31G (d,p) method using Gaussian 03 software package. In order to examine global reactivity descriptors of the drug molecule, Frontier orbital analysis has been carried out. Using molecular docking inhibition activity of the drug against HIV-1 reverse transcriptase (6AN2) has been investigated. Attempts have been made to elucidate the chemical and biological properties of the drug.</p>
 
Publication, Distribution, Etc. Journal of Scientific & Industrial Research
2022-11-19 07:20:43
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/JSIR/article/view/68687
 
Data Source Entry Journal of Scientific & Industrial Research; ##issue.vol## 79, ##issue.no## 4 (2020): Journal of Scientific & Industrial Research
 
Language Note en