In Silico Evaluation of ADMET and Broad-Spectrum Bioactivity of Some dihydrochromenochromene-diol Derivatives Novel Drug Candidates for Huntington’s Disease Treatment
Recep Tayyip Erdogan University Journal of Science and Engineering, cilt.7, sa.1, ss.295-318, 2026 (TRDizin)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 7 Sayı: 1
- Basım Tarihi: 2026
- Doi Numarası: 10.53501/rteufemud.1898131
- Dergi Adı: Recep Tayyip Erdogan University Journal of Science and Engineering
- Derginin Tarandığı İndeksler: TR DİZİN (ULAKBİM), Index Chemicus (IC)
- Sayfa Sayıları: ss.295-318
- Recep Tayyip Erdoğan Üniversitesi Adresli: Evet
Özet
In this study, we the ADMET and broad-spectrum bioactivity properties of some dihydrochromenochromene-diol derived compounds that have been identified as having potential for use in the treatment of Huntington’s disease (HD). To this end, we first examined the physicochemical, lipophilicity, water solubility, absorption, distribution, metabolism and excretion, toxicity, environmental toxicity, Tox21 pathway, and medicinal chemistry properties of the molecules considered within the scope of ADMET. In terms of broad-spectrum bioactivity, acute toxicity in rats, side effects of drugs on the cardiovascular and hepatobiliary systems, antibacterial activity, antifungal activity, anti-HIV activity, antiviral activity, and interaction with tumor and non-tumor cell lines values were calculated. Based on all the calculations obtained, it was concluded that molecule 3 (2,7-diethyl-3,8-dimethyl-5,10-dihydrochromeno[5,4,3- cde]chromene-5,10-diol) promising candidate for the treatment of HD in terms of ADMET and broadspectrum bioactivity.