QSAR MODELING AND DESIGN OF A NEW MODEL OF ANTIHIV DRUG 1-ARYL-TETRAHYDROISOQUINOLINE DERIVED USING THE PM3 SEMIEMPIRICAL METHOD
Yusthinus Thobias Male, I Wayan Sutapa, I. B. Kapelle, M. Lopulalan · RASAYAN Journal of Chemistry · 2022
Quantitative Structure-Activities Relationship Analysis (QSAR) on the 1-aryl-tetrahydroisoquinoline derivative as a candidate for the anti-HIV drug (Human Immunodeficiency Virus) has been done. The analysis using an electronic descriptor of atomic net charge, dipole moment, polarization, HOMO-LUMO energy, and log P was calculated using the PM3 semiempirical method. The best equation model is determined using multilinear regression analysis. The QSAR analysis show that the best QSAR equation model of 1-aryl-tetrahydroisoquinoline derivatives: pEC50= -23.019-10.867(qC3)-162.911(qC4)-107.057(qC6) + 53.621(qC8) - 0.047 (µ) + 0.158 (α) + 0.175 (log P); (n = 36; r = 0.935; r2 = 0.875; SE= 0.135927366; Fcount/Ftable= 7.945277618; PRESS = 2.857943). The compound with the higher activity value is the best theoretically derivative compound for the anti-HIV drug candidate. The new model of the 1-aryl-tetrahydroisoquinoline derivative from the design is expected to have better activity than the 1-aryltetrahydroisoquinoline derivative compound that already exists is 1-(6-acetylpyridine-2-yl)-7,8-methoxy-quinoline.