Insilico analysis of marine indole alkaloids for design of adenosine A2A receptor antagonist.

Neurological disease is the disease associated with most of geriatric population in the world. The diseases like Alzheimer's disease and Parkinson's disease are associated with the change in the life style in current era. Treatment of these diseases normally focused on the agents which can able to manipulate the neurotransmitter release, so it is associated with severe side effects. Adenosine receptors are the upcoming targets for the inflammatory as well as neurological diseases as agents like istradefylline are in the clinical use. Marine natural products are the rich source of the valuable drug like substances, number marine alkaloids are known for their ability to pass blood brain barrier (BBB) which is major hurdle in the neurological drug discovery. Here, we report the virtual screening of some marine alkaloids for adenosine 2 receptor binding potential. Results indicated topsentin C, 6'-debromohamacanthin, 6-hydroxydiscodermindole and discodermindole are having excellent binding affinity towards the adenosine 2A receptor than other selected alkaloids.Communicated by Ramaswamy H. Sarma.

In silico analysis of polyphenols and flavonoids for design of human Nav1.7 inhibitors.

Neuropathic pain is commonly associated with lesion or disease of the somatosensory system and often reflected as indicator of impaired life. Although the central nervous system is main regulator of pain but for initiation and maintenance of the neuropathic pain is regulated by peripheral nervous system. Sodium channels particularly Nav1.7, Nav1.8, Nav 1.9 are key stake holders in the peripheral neuropathy, activation of these sodium channels might lead to genesis and propagation. Flavonoids and polyphenols showed promising effects in neuropathic pain. Here we are reporting In silico analysis of some selected flavonoids and polyphenols on sodium activated voltage channel 1.7 to explore the structural fragments required for binding. Results indicated Baicalin, Butrin, Dihydromonospermoside, Icariin, Isocoreopsin and Isosaponarin are showing promising docking score with sodium activated voltage channel 1.7 than other compounds. Structural modification of these promising leads keeping pharamcophoric requirement intact may yield potent Nav1.7 inhibitors for peripheral pain management.Communicated by Ramaswamy H. Sarma.