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Abstract
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The screening process of bioactive molecules for desired pharmacological actions required high expense, prolonged time, and energy. To identify the most promising target molecules for additional in vitro and in vivo studies, in silico approaches offer a good platform for screening therapeutic candidates against molecular targets. The crystallization assay implies that the ethanolic root extract has superior anti-urolithiatic capability than the aerial extract. But there is no evidence of any active principle behind the action. Further, a library of genus-specific natural pterocarpans such as gangetin (GA), gangetinin (GN), gangetial (GL), desmodin (DN), and desmocarpin (DC) from the root of Pleurolobus gangeticus was selected and predicted for their computational anti-urolithiatic, drug-likeness, targets, and ADMET properties. Molecular docking studies were performed on calcium-sensing receptor (5FBK) and oxalate oxidase (2ETE) targets. Among these tested pterocarpans, GN and DN showed the highest binding affinity to 5FBK, with docking scores of −8.3 and − 8.2 kcal/mol against 5FBK, respectively. Similarly, pterocarpans DC (−7.3 kcal/mol) and GN (−7.0 kcal/mol) showed maximum values with 2 ETE. The structural features, especially the gem-dimethyl linkage, may influence its potent activity. The target perdition revealed that the pterocarpans are more active towards kinases, proteases, phosphodiesterase, and G-protein-coupled and nuclear receptors. Based on Lipinski's rule, all predicted pterocarpans showed excellent structural qualities and acceptable drug-like properties. These data provide insight into how pterocarpans may lead to anti-urolithiatic agents.
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