A comparative DFT studies of optoelectronic spectra, molecular docking, and molecular dynamics simulations of quercetin, genistein, daidzein, luteolin, and catechin compounds

M. Kheirabadi H. A. Rahnamaye Aliabad Maliheh Azadparvar Eisa Kohan-Baghkheirati Mobina Moghadami A. A. Arzefooni Seyede Zeinab Sadati Manman Xu

Aug 2026 · Optical and quantum electronics · Vol 58 · 0 citations · 64 references

TL;DR

Findings highlight Quercetin and Daidzein as promising non-peptidic scaffolds for the inhibition of HTLV-1 protease and support their further development as plant-derived antiviral agents.

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