Validation of Semiempirical Calculation Methods for the Development of 1,2,3-Triazole-based Compounds

Ponco Iswanto (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Jenderal Soedirman, Jl. dr. Soeparno No 61, Karangwangkal, Purwokerto 53122|Universitas Jenderal Soedirman|Indonesia)
Yesicha Megawarni Lumban Raja (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Tanjungpura, Pontianak 78124|Universitas Tanjungpura|Indonesia)
Zhafran Aliffathin (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Jenderal Soedirman, Jl. dr. Soeparno No 61, Karangwangkal, Purwokerto 53122|Universitas Jenderal Soedirman|Indonesia)
Ely Setiawan (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Jenderal Soedirman, Jl. dr. Soeparno No 61, Karangwangkal, Purwokerto 53122|Universitas Jenderal Soedirman|Indonesia)
Heny Ekowati (Laboratory of Pharmacology and Clinical Pharmacy, Department of Pharmacy, Faculty of Health Sciences, Universitas Jenderal Soedirman, Purwokerto 53123|Universitas Jenderal Soedirman|Indonesia)

JURNAL KIMIA SAINS DAN APLIKASI
Vol 28, No 10 (2025): Volume 28 Issue 10 Year 2025

Compounds based on 1,2,3-triazole have been widely utilized as anticancer agents. There are hydrogen bonds in compounds that can interact with a target biomolecule to form new compounds or derivative compounds that have useful biological activities. The 1,2,3-triazole compound has proven biological activities, including analgesic, antimicrobial, antiviral, anti-inflammatory, and antifungal properties. Molecular modeling for the development of 1,2,3-triazole compounds can be performed using a computational chemistry approach. One of the calculation methods used in molecular modeling is semiempirical calculations. The semiempirical method consists of 12 methods. This research was conducted to select 1 of 12 methods for the 1,2,3-triazole compound. First, the research procedure was to optimize the 1,2,3-triazole compound. Second, calculated the NMR spectrum. Third, calculated the physical properties, such as bond length and bond angles, and then calculated the Predicted Residual Sum of Squares (PRESS) value. The research results showed that the INDO semiempirical method had the smallest (lowest) PRESS value, namely 1.679. The INDO semiempirical method was the most suitable method for calculating 1,2,3-triazole compounds.