Evaluation of In Silico Screening Techniques for Predicting and Comparing Bioactivities of Compounds from Dragon’s Blood Tea
Keywords:
Dragon’s Blood Tea, In Silico Screening, Peristrophe roxburghianaAbstract
This study aimed to evaluate the potential of in silico screening techniques for predicting the bioactivities of compounds found in Peristrophe roxburghiana (Dragon’s Blood Tea) and to compare the computational predictions with preliminary experimental data to assess their consistency. Nineteen organic compounds previously reported in published studies were selected and modeled into three-dimensional (3D) structures. These structures were analyzed using freely available online platforms, including the SEA server, PharmMapper server, and PASS online, to predict their possible biological activities. The in silico results were then compared with in vitro findings obtained from the determination of total phenolic content (TPC) of extracts from Dragon’s Blood Tea leaves and fresh leaves of P. roxburghiana. The results revealed that anthocyanidin glycosides from the methanolic extract exhibited potential antioxidant, anti-inflammatory, and anticancer activities, while alkaloid compounds from the aqueous extract showed antineoplastic and anti-inflammatory potentials. These findings were consistent with the high TPC values observed in the aqueous extracts. The outcomes suggest that in silico screening can effectively identify bioactive compounds and serve as a supportive tool for natural product research. Moreover, the freely accessible databases and software used in this study provide a cost-effective and practical approach for researchers investigating bioactivity prediction of natural compounds.
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