Abstract

COMPETITIVE MEASURES OF SOME PHYTOCONSTITUENTS FOR THROMBOLYTIC EFFECT: AN IN SILICO APPROACH

Muhammad Abdulla Al Noman, Md. Rabiul Hossain, Fahima Zaheed, Mohammad Shah Hafez Kabir, Mahmudul Hasan, Abul Hasanat, Tanvir Ahmad  Chowdhury,  Mohammad Tanvir Hosen, Abu Sayeed Md. Golam Kibria, A.S.M Ali Reza*

Abstract

This study aims to predict whether Podocarpusflavone A (isolated from Podocarpus imbricatus), Podocarpusflavone B (isolated from Psilotum nudum), Robustaflavone (isolated from Selaginella sellowii), Robustaflavone-7-methyl ether (isolated from Podocarpus imbricatus), Sciadopitysin (isolated from Taxus cuspidata) and β-sitosterol (isolated from Rubus suavissimus) have thrombolytic effects, which were done by using two in silico tools PASS prediction and Molecular docking. These six were analyzed by the PASS prediction for their thrombolytic activity and found wide range of activity. Podocarpusflavone A and Podocarpusflavone B was the best compound for thrombolytic effect from all the compounds, though it had much bigger Pa value (0.256) than Pi value (0.022). As a result, Podocarpusflavone A and Podocarpusflavone B both had 11.64 ratio (Pa : Pi) value. A wide range of docking score found during molecular docking by CPI server. Podocarpusflavone A, Podocarpusflavone B, Robustaflavone, Robustaflavone-7-methyl ether, Sciadopitysin and β-sitosterol showed the docking score -9.5, -9.5, -9.2, -9.6, -9.9 and -7.9, respectively. Data from the both in silico models showed similar value for the same compound, because Podocarpusflavone A and B showed high value and β-sitosterol showed low value in both in silico models. All the dates showed that Podocarpusflavone A and B are the best compounds for thrombosis management, as they possessed higher value both in PASS prediction and Molecular docking. Sciadopitysin also showed well docking score (-9.9) and probability of activity (0.243) for thrombolytic activity in PASS prediction. Further in vitro and in vivo investigation need to identify whether Podocarpusflavone compounds, Sciadopitysin and other compounds have thrombolytic effect or not and from them, which is best one for thrombosis treatment.

Keywords: Isolated compound, PASS prediction, Molecular docking, Podocarpusflavone, Sciadopitysin.