Table 3.

In silico toxicity and endocrine disruption potential of THY and its derivatives.

In silico methodology	Objective	Key findings	Conclusion	References	Year
Analysis using Osiris DataWarrior® software	To evaluate THY and derivatives toxicity	THY and its derivatives exhibit theoretical toxicity parameters similar to existing antibiotics. Derivatives show negative drug-likeness values, suggesting originality and potential to evade resistance mechanisms. THY is flagged as potentially mutagenic, tumorigenic, irritant, and likely to cause reproductive effects.	THY and derivatives present theoretical risks; however, derivative structures may retain efficacy against resistant strains due to their unique drug-likeness profiles.	(51)	2020
PreADMET	To predict the toxicological effects of THY and phytol isolated from Moringa oleifera	THY tests positive in the Ames test for mutagenicity in three strains. Phytol shows potential carcinogenicity in rats.	THY raises concerns regarding mutagenicity, while phytol may have carcinogenic effects. Further toxicological studies are necessary.	(52)
Docking on interface for target system's platform	To assess THY endocrine disruption potential	THY shows low binding affinity to most endocrine receptors, except for antagonistic binding to the androgen receptor.	THY exhibits limited potential as an endocrine disruptor, though its effect on androgen receptors warrants further investigation.	(50)	2021