Indian Science Technology and Engineering facilities Map
 
Supplier Map
Service Map

Publications

Publication Details

Applicant:
Indian Institute of Technology (IIT) Patna 
Author:
Bharti Mohan, Mukesh Choudhary,Gaurav Kumar, Shabbir Muhammad, Neeladri Das, Khushwant Singh,Abdullah G. Al-Sehemi& Santosh Kumar 
Corresponding Authors:
Mukesh Choudhary 
DOI #:
00397911.2020.1771369 
Title:
An experimental and computational study of pyrimidine based bis-uracil derivatives as efficient candidates for optical, nonlinear optical,and drug discovery applications 
Journal:
Synthetic Communications 
Year:
2020 
Volume:
50:14 
Page:
2199-2225 
Keywords:
Bis-uracil derivatives, molecular docking, NLO applications, preliminary test, SwissADME web tool 
Abstract:
Three novel pyrimidine based bis-uracil derivatives 1–3 were synthesized by the condensation reaction of 2-hydroxynaphthaldehyde with 6-amino-1,3-dimethylpyrimidine-2,-4(1H, 3H)-dione; 6-amino-1, 3-diethylpyrimidine-2,-4(1H, 3H)-dione, and 6-amino-1,-ethyl-3-methylpyrimidine-2,-4(1H, 3H)-dione, respectively and structurally characterized. The preliminary test of compounds was evaluated by SwissADME that can predict rapidly key parameters for a collection of molecules to support their drug discovery endeavors. Antimicrobial, photoluminescence, and molecular docking of compounds were also studied. The kinetic and thermal stabilities along with intramolecular charge transfer characters were obtained for compounds using frontier molecular orbitals, electrostatic potential diagrams as well as their orbital energies. Additionally, we applied state-of-art computational methods to assess the linear and nonlinear optical (NLO) properties of compounds at M06/6-311G** levels of theory. The third-order NLO properties of 1–3 were observed larger as compared to the standard indicating the considerable NLO character of all molecules, which may render the above derivatives as efficient candidates for NLO device fabrications.  
Entered by:
Physics Head on 2020-08-04 
 
THE VISION
THE MISSION
ABOUT I-STEM
It has always been the basic tenet of the Government of India, in generously funding R&D efforts at academic institutions over the years, that facilities established through such support be made available to those needing them and qualified to make use of them for their own research work
read more >>

However, this was never easy or straightforward for, among other reasons, there was no ready source of information of what facility was available and where. Thanks to the Web, it is much easier today to have a national and regional “inventory of resources”, so as to match users with the resources they need, and to do all this in an efficient and transparent manner.

This can lead to a leap in R&D productivity and greatly enhance the effectiveness of public investment. This is the motivation behind I-STEM.
read less <<
Visitor Hit Counter
Hosted at Indian Institute of Science
Copyright © 2024 I-STEM. All rights reserved.
Audited by: STQC Bengaluru.