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Published on: September 12, 2018
In silico study of thymohydroquinone interaction with blood-brain barrier disrupting proteins
Fahad Hassan Shah1, Saad Salman2, Jawaria Idrees3
1Centre of Biotechnology & Microbiology, University of Peshawar, Khyber Pakhtunkhwa, Pakistan.
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 system (CNS) permeant with high acute toxicity and could be a candidate drug for the treatment of these neurological conditions.
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