Identification of Anti-Inflammatory Compounds Present in Nigella Sativa and Analyzing Their Effects on the Inflammation Pathway Using In Silico Techniques

Abstract

Nigella sativa, also known as black cumin, is an herb native to Asia, the Middle East, and the Mediterranean. The chemical constituents found in Nigella sativa seeds have been known to have a wide array of pharmacological actions. Previous studies have primarily focused on identifying the structures of these compounds and their medicinal properties based on physiochemical analysis. There have been few studies that explain how these compounds interact with enzymes found in the human body. Hence, the objective of this study was to identify anti-inflammatory compounds present in Nigella sativa from previous literature and see if these compounds can be used to target the cyclooxygenase-2 inflammatory pathway. We compiled a list of twenty-three chemical compounds present in Nigella sativa and then constructed a comprehensive molecular database of their three-dimensional structures using chemical modeling approaches. We then docked these compounds into two different cyclooxygenase-2 molecules, using in silico techniques, to observe their conformation as well as binding affinity. Furthermore, we analyzed the inter-action patterns of the five most stable compounds to understand their effects on the cyclooxygenase binding pocket. In conclusion, using structural bioinformatics approaches, we have identified novel compounds derived from Nigella sativa that can be used as possible agents to target inflammation.