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

Fahad Hassan Shah; Saad Salman; Jawaria Idrees; Fariha Idrees; Muhammad Yasir Akbar

doi:10.2144/fsoa-2020-0115

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

Future Sci OA. 2020 Sep 25;6(10):FSO632. doi: 10.2144/fsoa-2020-0115.

Authors

Fahad Hassan Shah¹, Saad Salman², Jawaria Idrees³, Fariha Idrees³, Muhammad Yasir Akbar⁴

Affiliations

¹ Centre of Biotechnology & Microbiology, University of Peshawar, Khyber Pakhtunkhwa, Pakistan.
² Department of Pharmacy, The University of Lahore, Islamabad Campus, Islamabad, Punjab, Pakistan.
³ Islamia College University Peshawar, Pakistan.
⁴ Center of Bioinformatics, Quaid e Azam University, Islamabad, Punjab, Pakistan.

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

Keywords: CNS; acute toxicity; adverse effects; blood–brain barrier; molecular docking; neurodegeneration; neuropsychiatric disorders; neurotherapeutics; pharmacokinetics; thymohydroquinone.