Rational Druggability Investigation Toward Selection of Lead Molecules: Impact of the Commonly Used Spices on Inflammatory Diseases

摘要

Herbal remedies and phytochemicals have been used in traditional medicine. Most of the herbs used in human diet have some major effective elements that can affect various pathways in the human body and play a therapeutic role in healing disorders or diseases. Among the inflammatory diseases, worldwide common disorders possess well-known pathways that can be controlled by diet and behavior. There are some well-established targets that are used for anti-inflammatory drugs like cyclooxygenase type 1 and 2 (COX-1 and COX-2), lipoxygenase, prostaglandin D2 receptor, DP1, CRTH2, and so on. In this article, we investigated the role of phytochemicals, extracted from different commonly used spices in the food industry, in preventing or healing the inflammatory disorders. The ability of such bioactives to inhibit COX-2 enzyme has been investigated and compared with marketed selective and nonselectiveNSAIDs, aspirin and celecoxib. Thereafter, the pharmacokinetic and pharmacodynamic properties of such ingredients have been evaluated for their druggability potential. The results indicated that piperine showed the best ADME (absorption, distribution, metabolism, and excretion) and toxicity profiles among all bioactives. Also, it possessed better affinity value, -7.80518kcal/mol and energy binding -85.08kcal/mol, in inhibition of COX-2 with PDB Id: 1CVU rather than other compounds and significantly the higher dock score than aspirin, close to celecoxib. Therefore, piperine has been suggested to be used as the major ingredient in daily diet as a potent anti-inflammatory and anticancer agent.