Theoretical determination of the biological activities of some benzimidazolederivative compounds with potential as active pharmaceutical agents

Abstract

The biological activities of twelve different benzimidazole derivative compounds synthesized and registered in the literature were theoretically calculated with Way2Drug PASS software. Seven different biological activities, including acute rat toxicity, adverse drug effects, antibacterial activity, antifungal activity, anti-HIV activity, antiviral activity, and cell line cytotoxicity, were calculated for each benzimidazole derivative compound examined here. Rat acute toxicity was calculated in four different ways. These are Rat IP (intraperitoneal administration route) LD₅₀, Rat IV (intravenous administration route) LD₅₀, Rat Oral (oral administration route) LD₅₀, and Rat SC (subcutaneous administration route) LD₅₀. According to the results, a classification was also made for each method. Adverse effects that the molecules may show were determined with the help of the calculated Pa (probability of activity) and Pi (probability of inactivity) values. The antibacterial effect of each molecule against which bacteria was determined and the confidence value of this effect was calculated. Likewise, it was determined whether the molecules showed antifungal properties. It was determined against which fungus the molecules showing antifungal properties showed this effect, and the confidence value was calculated. The anti-HIV properties of the molecules were studied for five different targets (protease (HIV-1), reverse transcriptase (HIV-1), integrase (HIV-1), REV (regulator of virion) (HIV-1), and TAT (trans-activator of transcription) (HIV-1)) and the p function of the IC₅₀ (half maximal inhibitory concentration) values obtained were analyzed. Anti-viral effects of molecules examined. Here, the viruses against which they show this effect were determined, and the confidence value was calculated together with the target protein. Finally, cancer cell line and non-tumor cell line properties of the molecules were determined by Pa and Pi values as well as tissue and tumor type.