In silico anti-SARS-CoV-2, antiplasmodial, antioxidant, and antimicrobial activities of crude extracts and homopterocarpin from heartwood of Pterocarpus macrocarpus Kurz.

Natural products play an essential role in new drug discovery. In the present study, we determined the anti-SARS-CoV-2 (severe acute respiratory syndrome-related coronavirus-2), antioxidant, antiplasmodial, and antimicrobial activities of Pterocarpus macrocarpus Kurz. heartwood and structurally characterized the bioactive compounds. P. macrocarpus Kurz. heartwood was macerated with n-hexane, ethyl acetate, and ethanol, respectively, for 7 days, three times. The compounds were isolated by recrystallization with n-hexane and evaluated by thin-layer chromatography (TLC), gas chromatography-mass spectrophotometry (GC-MS), Fourier transform infrared spectroscopy (FITR), and nuclear magnetic resonance (NMR) spectroscopy. Ethyl acetate, ethanol, n-hexane extracts, and homopterocarpin exhibited antiplasmodial activity at 1.78, 2.21, 7.11, and 0.52 μg/ml, respectively, against P. falciparum 3D7 with low toxicity (selectivity index/SI ≥ 28.46). GC-MS identified compound showed in silico anti-SARS-CoV-2 binding affinity with stigmasterol and SARS-CoV-2 helicase of −8.2 kcal/mol. Ethyl acetate extract exhibited the best antioxidant activity against DPPH (0.76 ± 0.92 μg/ml) and ABTS (0.61 ± 0.46 μg/ml). They also demonstrated antimicrobial activity against B. subtilis, ethanol and ethyl acetate extracts against E. coli and C. albicans, and ethanol extract against S. aureus with diameter zone of inhibition of more than 1 cm. The results highlighted antiplasmodial activity of extracts and homopterocarpin from P. macrocarpus Kurz. heartwood and its potent binding in silico to anti-SARS-CoV-2 proteins with low toxicity. This study also confirmed that extracts exhibited antioxidant and antimicrobial activities. Further studies are needed to assess the safety and clinical trial of P. macrocarpus Kurz. for development as new drug candidate.