An increase in secondary complications, hypercholesterolemia, diabetes mellitus, and blood pressure, are known to increase the risk of vascular diseases (VDs), causing more mortality and morbidity globally. VDs include the abnormal functioning of coronary, carotid, vertebral, cervical, visceral, abdominal, aortic, and peripheral vessels. Complications of microcirculation due to peripheral vascular insufficiency have received considerable attention owing to venous and arterial diseases. In such complicated situations, LTA4H, CASP3, ALOX5, PTGS1, and PTGS2 are considered significant protein targets. For example, LTA4H and ALOX5 are associated with atherosclerotic plaque formation, inflammation, and instability; CASP3 is involved in the apoptosis of vascular smooth muscle cells, while PTGS is involved in peripheral vascular resistance, platelet aggregation, vascular inflammation, and vasoconstriction. Thus, targeting expressions of these proteins could provide beneficial effects in combating the complications of vascular diseases. Thymoquinone (TQ) is one such active phytoconstituent found in the seeds of Nigella sativa, which possesses anti-inflammatory, antioxidant, antimicrobial, immunomodulatory, analgesic, anticancer, and antipyretic effects; however, it has not been explored for its activity in vascular complications. Accordingly, an in-silico investigation has been designed to evaluate the activity of TQ on the proteins mentioned above using molecular docking approaches. The findings suggested a strong molecular interaction between TQ and the targets. The docking profile depicted the binding affinity of LTA4H, CASP3, ALOX5, PTGS1, and PTGS2 with TQ having energies of -7.4 to -5.7 kcal/mol. Therefore, it can be concluded that TQ can be a potential phytoconstituent for vascular complications; however, more in-vitro and in-vivo studies are required.
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The potential of thymoquinone against vascular diseases: in silico evaluation
Published: 01 November 2023 by MDPI in 9th International Electronic Conference on Medicinal Chemistry session New Small molecules as drug candidates
https://doi.org/10.3390/ECMC2023-15711 (registering DOI)
Keywords: vascular diseases; atherosclerosis; thymoquinone; binding energy; microcirculation