Chemometric 3D-Molecular Descriptors in Correlation with Insecticidal Activity: The Derivatives of Novel Semicarbazide and Chalcone
Nidhi Shekhawat
, Prithvi Singh
Chemometric 3D-descriptors, QSAR, Insecticidal activity, Semicarbazide, thiosemicarbazide, urea and thiourea derivatives, Chalcone analogues.
Two novel series of compounds bearing insecticidal properties were quantitatively examined using chemometric 3D-descriptors. The semicarbazide, thiosemicarbazide, urea, and thiourea derivatives make up the first series, while the chalcone counterparts make up the second series. These series have demonstrated insecticidal actions against Spodoptera littoralis and Spodoptera frugiperda larvae, respectively. To correlate their insecticidal effects, a total of 675 descriptors for the compounds in the first series and 651 descriptors for the compounds in the second series were initially deemed suitable. The DRAGON software was used to construct these characteristics for the energy-minimized 3D-structures of each compound individually for the two series. In order to produce statistically significant models explaining the highest significant correlations between insecticidal actions and the most influential descriptors, the descriptors were then subjected to filtering processes embedded in the combinatorial protocol in multiple linear regression, CP-MLR, computational software. Twenty and eleven descriptors in all were determined to be significant in the first and second series' statistical models, respectively. Six significant models for the larvae of S. littoralis and the same number for the larvae of S. frugiperda have been included in their respective Tables. One most crucial model, however, has finally been taken into consideration for further discussion for both 2nd and 4th instar larvae of S. littoralis and S. frugiperda. The 3D-Morse signal 22 (Mor22m) and R autocorrelation of lag 2 (R2m) were the two descriptors that had the most bearing on the first series. Atomic masses were used to weigh each of these descriptors. The radial distribution functions-4.0 and -11.5, each weighted by atomic polarizabilities (RDF040p and RDF115p), the unweighted radial distribution function-5.5 (RDF055u), and the atomic Sanderson electronegativities weighted radial distribution function-11.0 (RDF110e) were the important descriptors filtered for the second series. The direction of their influence on the activity profile for the 2nd and 4th instar larvae of S. littoralis and S. frugiperda, respectively, has been revealed by the sign of the regression coefficient linked to these descriptors. As all the compounds from both series were present in their respective domains and the significant models properly predicted the insecticidal activities of all the compounds from both series, the applicability domain (AD) analysis has revealed that the models under consideration had appropriate predictability. The guidelines given in the discussion may be useful for looking into new potential analogues of each series.
"Chemometric 3D-Molecular Descriptors in Correlation with Insecticidal Activity: The Derivatives of Novel Semicarbazide and Chalcone", IJSDR - International Journal of Scientific Development and Research (www.IJSDR.org), ISSN:2455-2631, Vol.8, Issue 9, page no.165 - 175, September-2023, Available :https://ijsdr.org/papers/IJSDR2309025.pdf
Volume 8
Issue 9,
September-2023
Pages : 165 - 175
Paper Reg. ID: IJSDR_208462
Published Paper Id: IJSDR2309025
Downloads: 000347213
Research Area: Engineering
Country: -, -, -
ISSN: 2455-2631 | IMPACT FACTOR: 9.15 Calculated By Google Scholar | ESTD YEAR: 2016
An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 9.15 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator
Publisher: IJSDR(IJ Publication) Janvi Wave
