An In-Silico Study on the Molecular Docking of Various Natural and Synthetic Opioids to Mu-Opioid Receptors in Homo sapiens

Opium is a psychoactive substance, that is often involved in drug trafficking, drug abuse, and various other crimes. Its ability to induce sleep and relieve pain makes it prone to its consumption. This opium and its byproducts when consumed, are bound by the opium receptors, namely, alpha, delta, and mu receptors. Mu-opioid receptors (MOR) are involved in the pain-relieving mechanism in the human body. Therefore, molecular docking was performed to dock MOR with various natural and synthetic opioids with the help of software tools Python, MGL Tools, AutoDock, and Babel. With the help of the software Discovery Studio, the result was analyzed. The study showed the synthetic opioids Buprenorphine, Hydromorphone, and Oxymorphone with the lowest binding energy of -9.10, -8.39, and -8.39 respectively. ADME analysis of the drugs was done for better understanding by the SwissADME tool and was found that Oxycodone, Oxymorphone, Remifentanil, and Noscapine were found to be more absorbed in the intestines whereas, all the others were found to be permeable by the Blood-Brain Barrier.