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Open AccessArticle

Antiproliferative and Carbonic Anhydrase II Inhibitory Potential of Chemical Constituents from Lycium shawii and Aloe vera: Evidence from In Silico Target Fishing and In Vitro Testing

1
Natural & Medical Sciences Research Center, University of Nizwa, P.O Box 33, 616 Birkat Al Mauz, Nizwa, Sultanate of Oman
2
HEJ Research Institute of Chemistry, University of Karachi, Karachi 75270, Pakistan
3
Department of Bioorganic Chemistry, Leibniz Institute of Plant Biochemistry, 06120 Halle, Germany
4
Department of Biological Sciences and Chemistry, University of Nizwa, P.O Box 33, 616 Birkat Al Mauz, Nizwa, Sultanate of Oman
5
Department of Chemistry, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan
*
Author to whom correspondence should be addressed.
Both the authors contributed equally.
Pharmaceuticals 2020, 13(5), 94; https://doi.org/10.3390/ph13050094
Received: 31 March 2020 / Revised: 29 April 2020 / Accepted: 4 May 2020 / Published: 13 May 2020
Lycium shawii Roem. & Schult and resin of Aloe vera (L.) BURM. F. are commonly used in Omani traditional medication against various ailments. Herein, their antiproliferative and antioxidant potential was explored. Bioassay-guided fractionation of the methanol extract of both plants led to the isolation of 14 known compounds, viz., 19 from L. shawii and 1020 from A. vera. Their structures were confirmed by combined spectroscopic techniques including 1D (1H and 13C) and 2D (HMBC, HSQC, COSY) nuclear magnetic resonance (NMR), and electrospray ionization-mass spectrometry (ESI-MS). The cytotoxic potential of isolates was tested against the triple-negative breast cancer cell line (MDA-MB-231). Compound 5 exhibited excellent antiproliferative activity in a range of 31 μM, followed by compounds 13, 7, and 12, which depicted IC50 values in the range of 35–60 μM, while 8, 6, and 9 also demonstrated IC50 values >72 μM. Subsequently, in silico target fishing was applied to predict the most potential cellular drug targets of the active compounds, using pharmacophore modeling and inverse molecular docking approach. The extensive in silico analysis suggests that our compounds may target carbonic anhydrase II (CA-II) to exert their anticancer activities. When tested on CA-II, compounds 5 (IC50 = 14.4 µM), 12 (IC50 = 23.3), and 2 (IC50 = 24.4 µM) showed excellent biological activities in vitro. Additionally, the ethyl acetate fraction of both plants showed promising antioxidant activity. Among the isolated compounds, 4 possesses the highest antioxidant (55 μM) activity followed by 14 (241 μM). The results indicated that compound 4 can be a promising candidate for antioxidant drugs, while compound 5 is a potential candidate for anticancer drugs. View Full-Text
Keywords: Lycium shawii Roem. & Schult; Aloe vera (L.) BURM. F.; antiproliferative; antioxidant; pharmacophore modeling; inverse molecular docking; carbonic anhydrase II Lycium shawii Roem. & Schult; Aloe vera (L.) BURM. F.; antiproliferative; antioxidant; pharmacophore modeling; inverse molecular docking; carbonic anhydrase II
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Ur Rehman, N.; Halim, S.A.; Khan, M.; Hussain, H.; Yar Khan, H.; Khan, A.; Abbas, G.; Rafiq, K.; Al-Harrasi, A. Antiproliferative and Carbonic Anhydrase II Inhibitory Potential of Chemical Constituents from Lycium shawii and Aloe vera: Evidence from In Silico Target Fishing and In Vitro Testing. Pharmaceuticals 2020, 13, 94.

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