Selection of semiempirical calculation methods for insecticide development

Ponco Iswanto; Eva Vaulina Yulistia Delsy; Ely Setiawan; Heny Ekowati

doi:10.20884/1.api.2023.11.1.7046

Ponco Iswanto Department of Chemistry, Faculty of Mathematic and Natural Sciences, Jenderal Soedirman University, Purwokerto http://orcid.org/0000-0002-9407-9885
Eva Vaulina Yulistia Delsy Department of Chemistry, Faculty of Mathematic and Natural Sciences, Jenderal Soedirman University, Purwokerto http://orcid.org/0000-0002-8997-0964
Ely Setiawan Department of Chemistry, Faculty of Mathematic and Natural Sciences, Jenderal Soedirman University, Purwokerto http://orcid.org/0000-0003-1524-684X
Heny Ekowati Department of Pharmacy, Faculty of Health Sciences, Jenderal Soedirman University, Purwokerto http://orcid.org/0000-0002-2894-6530

DOI: https://doi.org/10.20884/1.api.2023.11.1.7046

Abstract

Background: Insecticides are substances used to control, repel, or eradicate troublesome organisms, particularly insect-based plant pests. The discovery of new insecticide compounds fuels the ongoing development of insecticides. The integration of computational chemistry into the development of insecticidal chemicals was beneficial.

Objective: This study aims to identify the most suitable method among 12 available semiempirical calculation methods in the Hyperchem application.

Methods: The selection process involved comparing experimental data of the infra-red spectrum of chlorpyrifos with corresponding calculation data.

Results: The largest Predicted Residual of Sum Squares (PRESS) value was observed in the INDO method of 55466.3856. Conversely, the smallest PRESS value was observed in the AM1, measuring 3242.6549. The AM1 semiempirical method yields the smallest value.

Conclusion: The results indicated that the calculation chosen was the AM1 semiempirical method.