Abstract

IN SILICO PASS PREDICTION AND MOLECULAR DOCKING OF ISOLATED COMPOUNDS OF ANDROGRAPHIS PANICULATA FOR THROMBOLYTIC EFFECT

Md. Abdullah al Masum, Mohammad Shah Hafez Kabir, Tanvir Ahmad Chowdhury,
Mohammad Rasib Uddin Rahat, Md Adnan Khosegi, Md. Rakibul Hasan, Md Monjur Hossain, Didarul Islam Bhuiyan, Abul Hasanat, Md. Mominur Rahman*

Abstract

This study aims to predict whether the isolated compounds from Andrographis paniculata have thrombolytic effects, which were done by using two in silico tools PASS prediction and Molecular docking. Six phytoconstituents namely 5-hydroxy-7,8-dimethoxyflavone, 14- acetylandrographolide, 14-deoxyandrographolide, andrograpanin, isoandrographolide, and neoandrographolide were analyzed by the PASS prediction for their thrombolytic activity and found wide range of activity. Neoandrographolide was the best compound for thrombolytic effect from all the compounds, though it had much bigger Pa value (0.557) than Pi value (0.021). As a result, neoandrographolide had 26.524 ratio (Pa: Pi) value. A wide range of docking score found during molecular docking by CPI server. 5-hydroxy-7,8- dimethoxyflavone, 14-acetylandrographolide, 14 deoxyandrographolide, andrograpanin, isoandrographolide, and neoandrographolide showed the docking score -7.2, -7.0, -7.0, -7.2, -7.4 and -9.0, respectively. Data from the both in silico models showed similar value for the same compound, because neoandrographolide showed high value and andrograpanin showed low value in both in silico models. All the data supported that neoandrographolide is the best compounds for thrombosis management, as it possessed higher value both in PASS prediction and Molecular docking. After neoandrographolide, isoandrographolide showed well docking score (-7.4) and good prediction for thrombolytic effect in PASS prediction. Further in vitro and in vivo investigation need to identify whether neoandrographolide, isoandrographolide and other compounds have thrombolytic effect or not.

Keywords: deoxyandrographolide, andrograpanin, isoandrographolide, and neoandrographolide.