Abstract
Several natural products have been of help to humans, and its effect is noticeable in the medicinal world. Soursop with botanical name Annona muricata L. possesses antidiarrhea, anticold fever, antirheumatism, and antineuralgia properties. In this work, five selected molecular compounds were studied against type 3 of 3α-hydroxysteroid dehydrogenase (3α-HSD). Its anticancer activity was investigated using the quantum chemical method via Spartan 14 software, molecular docking via Discovery studio 2017, AutoDock Tool 1.5.6, AutoDock Vina 1.1.2, and PyMol 1.7.4.4 and the molecular dynamic simulation method via AMBER14 molecular dynamics package. Many descriptors (EHOMO, ELUMO, dipole moment, energy bandgap, area, volume, polarizability, polar surface area, Log P, hydrogen bond donor, and hydrogen bond acceptor) which describe the anticancer activity of the studied compounds were obtained. Also, the docking study revealed the inhibiting ability of the studied compound, and it was observed that compound C possesses a greater ability to inhibit than other studied compounds as well as the standard (5FU).
Highlights
Several natural products have been of help to humans, and its effect is noticeable in the medicinal world
According to Aka et al, some estrogens like 17βoestradiol ignite proliferation of breast cancer cells in woman 5α-dihydrotestosterone (5α-DHT) have the strength to shrink the growth of breast cancer in woman [26]; as reported by Penning et al, 3α-hydroxysteroid dehydrogenase (3α-HSD) can hinder 5αdihydrotestosterone, which will thereby increase the growth of breast cancer cells in woman [27]
Five molecular compounds selected from Annona muricata seed were screened against 3α-HSD via an in silico method. e crystal structure was retrieved from protein data bank [29] with the accession code 4XO6 [28]. e selected compounds were optimized using Spartan 14 [30]
Summary
Several natural products have been of help to humans, and its effect is noticeable in the medicinal world. As reported by Ko and Moon, the use of natural product in treating breast cancer is beneficial, and the chemical compounds present in these products have little or no negative effect compared to synthetic drug molecules [4]. Annona muricata fruit plays a serious role in the medicinal world such as antidiarrhoea, anticold fever, antirheumatism, and antineuralgia and its consumption helps in amassing mother’s milk after giving. As reported by some researchers, the biological activities of extracts from Annona muricata were observed to be very toxic to cancer cells than normal human cells [11,12,13,14,15]. According to Rieser et al, it was observed that muricatacin, as well as other compounds present in Annona muricata, possesses antiproliferative characteristics against breast, colorectal, and lung cancer cell line [17]. Bo et al revealed that overriding 3α-HSD will spontaneously reduce MCF-7 cells growth [28]
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