Abstract

IN SILICO PASS PREDICTION AND MOLECULAR DOCKING OF ISOLATED COMPOUNDS FROM FLEMINGIA MACROPHYLLA FOR THROMBOLYTIC EFFECT.

Mohammad Shah Hafez Kabir, Imran Bin Habib, Md. Kamal Hossain, Ebrahim Khan Samrat, Mohammad Nazmul Hoque Jony, Sheikh Montasir Uddin, Meher Ahmed Chowdhury, Mohammed Sohel Chowdhury, Abul Hasanat, Md. Mominur Rahman*

Abstract

This study aims to predict whether the isolated compounds from Flemingia macrophylla have thrombolytic effects, which were done by using two in silico tools PASS prediction and Molecular docking. Nine phytoconstituents namely beta-sitosterol, cajanin, flemichin E, flemiflavanone A, fleminone, genistein, genistin, kushenol E, neoraufurane, prunetin and stigmasterol were analyzed by the PASS prediction for their thrombolytic activity and found wide range of activity. Flemichin E was the best compound for thrombolytic effect from all the compounds, though it had much bigger Pa value (0.466) than Pi value (0.004). As a result, flemichin E had 116.5 ratio (Pa : Pi) value. A wide range of docking score found during molecular docking by CPI server. Beta-sitosterol, cajanin, flemichin E, flemiflavanone A, genistein, genistin, kushenol E, neoraufurane and prunetin showed the docking score -7.9, - 8.4, -8.8, -8.6, -8.0, -8.6, -8.7, -8.3 and -7.9, respectively. Data from the both in silico models showed similar values for the same compound, because flemichin E showed high value and beta-sitosterol, prunetin showed low value in both in silico models. All the data supported that flemichin E is the best compound for thrombosis management, as it possessed higher value both in PASS prediction and Molecular docking. After flemichin E, genistin showed well docking score (-8.6) and good prediction for thrombolytic effect in PASS prediction. Further in vitro and in vivo investigation need to identify whether flemichin E, genistin and other compounds have thrombolytic effect or not.

Keywords: Flemingia macrophylla, PASS prediction, Molecular docking.