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Article Open Access July 22, 2022

DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains

Vishnu Kumar Sahu 1,*, Neetu Chandra 2 and Pratibha Singh 3
1
Department of Chemistry, Maharani Lal Kunwari Post Graduate College, Balrampur-271201 (U.P.), India
2
Department of Botany, Maharani Lal Kunwari Post Graduate College, Balrampur-271201 (U.P.), India
3
Department of Chemistry, Kamta Prasad Sunderlal Saket Post Graduate College, Ayodhya-224123 (U.P.), India
Publihed in: Current Research in Public Health (Volume 1, Issue 1, 2022)
Page(s): 17-24
DOI: 10.31586/ojmr.2022.360
Received
June 02, 2022
Revised
July 12, 2022
Accepted
July 20, 2022
Published
July 22, 2022
Keywords
Carboxylates and their antimony(III) complexes; anti-leishmanial activity; DFT, MLR
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright: Copyright © The Author(s), 2022. Published by Scientific Publications
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APA Style
Sahu, V. K. , Chandra, N. , & Singh, P. (2022). DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains. Current Research in Public Health, 1(1), 17-24. https://doi.org/10.31586/ojmr.2022.360
ACS Style
Sahu, V. K. ; Chandra, N. ; Singh, P. DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains. Current Research in Public Health 2022 1(1), 17-24. https://doi.org/10.31586/ojmr.2022.360
Chicago/Turabian Style
Sahu, Vishnu Kumar, Neetu Chandra, and Pratibha Singh. 2022. "DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains". Current Research in Public Health 1, no. 1: 17-24. https://doi.org/10.31586/ojmr.2022.360
AMA Style
Sahu VK, Chandra N, Singh P. DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains. Current Research in Public Health. 2022; 1(1):17-24. https://doi.org/10.31586/ojmr.2022.360 
@Article{crph360,
AUTHOR = {Sahu, Vishnu Kumar and Chandra, Neetu and Singh, Pratibha},
TITLE = {DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains},
JOURNAL = {Current Research in Public Health},
VOLUME = {1},
YEAR = {2022},
NUMBER = {1},
PAGES = {17-24},
URL = {https://www.scipublications.com/journal/index.php/OJMR/article/view/360},
ISSN = {2831-5162},
DOI = {10.31586/ojmr.2022.360},
ABSTRACT = {Carboxylates and their antimony(III) complexes experimentally scanned earlier for anti-leishmanial activity (IC50) against five leishmanial strains viz., L. major, L. major (Pak), L. tropica, L. mex mex, and L. donovani. These activities have been theoretically predicted by DFT method along with quantitative structure-activity relationship (QSAR) study. Molecular modeling and geometry optimization of the all the eight compounds have been performed on workspace program of CAChe Pro software of Fujitsu by opting B88-PW91 (Becke '88; Perdew & Wang '91) GGA (generalized-gradient approximation) energy functional with DZVP (double-zeta valence polarized ) basis set in DFT (Density Functional Theory). For QSAR, multiple linear regression (MLR) analysis has been performed on Project Leader Program associated with CAChe. The reliability of correlation between experimental activities and predicted activities are r2 = 0.826, r2CV = 0.426 (L. major); r2 = 0.905, r2CV = 0.507 (L. major (Pak)); r2 = 0.980, r2CV = 0.932 (L. tropica); r2 = 0.781, r2CV = 0.580 (L. mex mex) and r2 = 0.634, r2CV = 0.376 (L. donovani), and a comparison of the experimental values and the values obtained by theoretical calculations has been presented pictorially that shows close resemblance.},
}
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%A Sahu, Vishnu Kumar
%A Chandra, Neetu
%A Singh, Pratibha
%D 2022
%J Current Research in Public Health

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%T DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains
%M doi:10.31586/ojmr.2022.360
%U https://www.scipublications.com/journal/index.php/OJMR/article/view/360

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AU  - Chandra, Neetu
AU  - Singh, Pratibha
TI  - DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains
T2  - Current Research in Public Health
PY  - 2022
VL  - 1
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AB  - Carboxylates and their antimony(III) complexes experimentally scanned earlier for anti-leishmanial activity (IC50) against five leishmanial strains viz., L. major, L. major (Pak), L. tropica, L. mex mex, and L. donovani. These activities have been theoretically predicted by DFT method along with quantitative structure-activity relationship (QSAR) study. Molecular modeling and geometry optimization of the all the eight compounds have been performed on workspace program of CAChe Pro software of Fujitsu by opting B88-PW91 (Becke '88; Perdew & Wang '91) GGA (generalized-gradient approximation) energy functional with DZVP (double-zeta valence polarized ) basis set in DFT (Density Functional Theory). For QSAR, multiple linear regression (MLR) analysis has been performed on Project Leader Program associated with CAChe. The reliability of correlation between experimental activities and predicted activities are r2 = 0.826, r2CV = 0.426 (L. major); r2 = 0.905, r2CV = 0.507 (L. major (Pak)); r2 = 0.980, r2CV = 0.932 (L. tropica); r2 = 0.781, r2CV = 0.580 (L. mex mex) and r2 = 0.634, r2CV = 0.376 (L. donovani), and a comparison of the experimental values and the values obtained by theoretical calculations has been presented pictorially that shows close resemblance.
DO  - DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains
TI  - 10.31586/ojmr.2022.360
ER  -