In silico study of thymohydroquinone interaction with blood-brain barrier disrupting proteins.

ABSTRACT:

Aim

To evaluate the inhibitory interaction of thymohydroquinone against blood-brain barrier (BBB)-associated neuropsychiatric and neurodegenerative disorders.

Materials & methods

An elaborated in silico study was designed to evaluate the interaction of thymohydroquinone with BBB-disrupting proteins and to highlight its pharmacokinetic and safety attributes.

Results

Thymohydroquinone demonstrated stable interaction with BBB-disrupting protein active site with Ki (inhibition constant) ranges of (2.71 mM-736.15 μM), binding energy (-4.3 to 5.6 Kcal/mol), ligand efficiency (-0.36 to 0.42 Kcal/mol) and root mean square deviation value of (0.80-2.59 Å).

Conclusion

Further pharmacokinetic analysis revealed that thymohydroquinone is BBB and central nervous syste

SUBMITTER: Shah FH 

PROVIDER: S-EPMC7720366 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature