Abstract

IN SILICO PASS PREDICTION, MOLECULAR DOCKING AND ADME/T PROPERTY ANALYSIS OF ISOLATED COMPOUNDS FROM TINOSPORA CORDIFOLIA FOR NEW THROMBOLYTIC DRUG DISCOVERY.

Joy Chakraborty, Mohammad Shah Hafez Kabir, Hilton Banik, Sabuj Majumder, Mohammed Abu Sayem, Tazrin Karim, Nazma Akhter, Tanvir Ahmad Chowdhury, Abul Hasanat and Kazi Ashfak Ahmed Chowdhury*

Abstract

The aim of the study to find the mechanism of action of the isolated compounds from Tinospora cordifolia was explored the thrombolytic activity by molecular docking analysis used for five phytoconstituents to be specific syringin, tinocordiside, n-methyl-2-pyrrolidine, tinoporaside, heptacosanol, octacosanol isolated from T. cordifolia. To distinguish whether these phytoconstituents connect with the capable protein (tissue-type plasminogen activator). Furthermore ADME/T properties of the phytoconstituents were dissected utilizing Qikprop 3.2 module. In the PASS expectation for their thrombolytic mobility of the disengaged phytoconstituents, we discovered extensive variety of action. An extensive variety of docking score found amid submolecular docking by CPI server. syringin, tinocordiside, n-methyl-2- pyrrolidine, tinoporaside, heptacosanol, octacosanol demonstrated the docking score - 6.5, - 8, - 4.1, - 7.9, - 5.2, - 5.5. Both in silico models showed different value for the two compounds. Because syringin and tinocordiside displayed the high value in both in silico model. All the data support thatsyringin and tinocordisideis the best compounds for thrombosis management, as syringin possessed higher value in PASS prediction and tinocordiside possessed higher value in Molecular docking. It cleared that most of the studied compounds might safe for human. Further in vivo investigation need to identify whether syringin and tinocordiside and other compounds have thrombolytic effects or not.

Keywords: Tinospora cordifolia, PASS prediction, Molecular docking, ADME/T properties, syringing, tinocordiside.