Abstract
Opuntia ficus-indica is a cactaceous plant native to America but, nowadays, widely found worldwide, having been the most common domesticated species of cactus grown as a crop plant in semiarid and arid parts of the globe, including several Mediterranean basin countries. Opuntia ficus-indica can be regarded as a medicinal plant, being source of numerous bioactive phytochemicals such as vitamins, polyphenols, and amino acids. The urgent need for therapeutic treatments for the COronaVIrus Disease 19 (COVID-19), caused by the Severe Acute Respiratory Syndrome (SARS)-Coronavirus (CoV)-2, justifies the great attention currently being paid not only to repurposed antiviral drugs, but also to natural products and herbal medications. In this context, the anti-COVID-19 utility of Opuntia ficus-indica as source of potential antiviral drugs was investigated in this work on the basis of the activity of some of its phytochemical constituents. The antiviral potential was evaluated in silico in docking experiments with Mpro, i.e., the main protease of SARS-CoV-2, that is one of the most investigated protein targets of therapeutic strategies for COVID-19. By using two web-based molecular docking programs (1-Click Mcule and COVID-19 Docking Server), we found, for several flavonols and flavonol glucosides isolated from Opuntia ficus-indica, good binding affinities for Mpro, and in particular, binding energies lower than −7.0 kcal/mol were predicted for astragalin, isorhamnetin, isorhamnetin 3-O-glucoside, 3-O-caffeoyl quinic acid, and quercetin 5,4′-dimethyl ether. Among these compounds, the chiral compound astragalin showed in our in silico studies the highest affinity for Mpro (−8.7 kcal/mol) and also a low toxicity profile, emerging, thus, as an interesting protease inhibitor candidate for anti-COVID-19 strategies.
Highlights
IntroductionOpuntia ficus-indica, known as Indian fig and nopal cactus [1], is a dicotyledonous angiosperm cactaceous plant widespread worldwide in tropical and subtropical regions, including those surrounding the Mediterranean sea, with semi-arid and arid climates [2]
Introduction iationsOpuntia ficus-indica, known as Indian fig and nopal cactus [1], is a dicotyledonous angiosperm cactaceous plant widespread worldwide in tropical and subtropical regions, including those surrounding the Mediterranean sea, with semi-arid and arid climates [2].Recently, Opuntia ficus-indica’s nutritional and health benefits have been suggested due to its phytochemical composition rich in polyphenols, which are the main compounds responsible for antioxidant properties of plant extracts [3], and in vitamins and amino acids [3,4,5,6]
Based on the prominent role of Mpro as a Severe Acute Respiratory Syndrome (SARS)-CoV–2 target, 10 phytochemicals (Figure 2) identified in Opuntia ficus-indica were docked to the Mpro structure with Mcule-1-Click [41,44], a docking server powered by Autodock Vina [45]
Summary
Opuntia ficus-indica, known as Indian fig and nopal cactus [1], is a dicotyledonous angiosperm cactaceous plant widespread worldwide in tropical and subtropical regions, including those surrounding the Mediterranean sea, with semi-arid and arid climates [2]. Opuntia ficus-indica’s nutritional and health benefits have been suggested due to its phytochemical composition rich in polyphenols, which are the main compounds responsible for antioxidant properties of plant extracts [3], and in vitamins and amino acids [3,4,5,6]. Opuntia ficus-indica is a fast-growing and productive plant [7,8] with potential utility in biogas [9] and biofuel [10] production, rehabilitation of degraded soils, and desertification/climate change mitigation, with important consequent environmental benefits [11,12,13]. Fruits and cladodes are widely used for human nutrition [14,15,16], with the latter largely being used as livestock forage in South America and Africa [17,18].
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