Dataset Information

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 ?M), 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 system (CNS) permeant with high acute toxicity and could be a candidate drug for the treatment of these neurological conditions.

SUBMITTER: Shah FH

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

REPOSITORIES: biostudies-literature

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<i>In silico</i> study of thymohydroquinone interaction with blood-brain barrier disrupting proteins.

Shah Fahad Hassan FH Salman Saad S Idrees Jawaria J Idrees Fariha F Akbar Muhammad Yasir MY

Future science OA 20200925 10

<h4>Aim</h4>To evaluate the inhibitory interaction of thymohydroquinone against blood-brain barrier (BBB)-associated neuropsychiatric and neurodegenerative disorders.<h4>Materials & methods</h4>An elaborated <i>in silico</i> study was designed to evaluate the interaction of thymohydroquinone with BBB-disrupting proteins and to highlight its pharmacokinetic and safety attributes.<h4>Results</h4>Thymohydroquinone demonstrated stable interaction with BBB-disrupting protein active site with Ki (inhi ...[more]

PMID: 33312701

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