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1.
Molecules ; 27(15)2022 Aug 07.
Article in English | MEDLINE | ID: covidwho-1994119

ABSTRACT

Fruits maintain the image as the richest sources of vitamins. Focusing on apricots, utilization of apricot species for many applications is possible due to its various benefits. Many research studies demonstrated different perspectives of apricot, especially in medical used as it can act as antioxidant, anti-inflammatory, and antimicrobial agents. Moreover, in the industrial sectors, apricots can be used in the production of biofuels and batteries. All components of the apricot fruit, including seeds and kernels have been found to possess significant interest. This review is to breach the knowledge gap regarding the key nutrients and chemicals of apricot fruit, contributing to its health-promoting properties to emphasize the noble importance of this fruit in the diet and in the management of several diseases. We also cover the application of apricots in the industry that could be developed as a promising and sustainable source.


Subject(s)
Prunus armeniaca , Antioxidants/analysis , Antioxidants/pharmacology , Fruit/chemistry , Prunus armeniaca/chemistry , Seeds/chemistry , Vitamins/analysis
2.
Molecules ; 27(15)2022 Aug 05.
Article in English | MEDLINE | ID: covidwho-1994118

ABSTRACT

The aim of this study was to determine the variability of several chemical compounds and the antioxidant and antimicrobial activities of eight types of berries harvested from two different geographical regions in the same year. The analyses were performed on bilberry, black currant, gooseberry, red currant, raspberry, sea buckthorn, strawberry and sour cherry, which were handpicked during the summer of 2019, in the same periods when they are typically harvested for consumer purposes. Total anthocyanins content (TAC), total flavonoids content (TFC), total polyphenolic compounds (TPC), determination of the Ferric-Reducing Antioxidant Power (FRAP), determination of the DPPH free radical scavenging assay (RSA), determination of nine phenolic compounds by HPLC-UV assay and antimicrobial activity were determined for undiluted hydroalcoholic extracts of all the studied berries. The results showed that the berries from Romania were richer in antioxidant compounds than the berries from Russia. The TPC content varied between 4.13-22.2 mg GAE/g d.w., TFC between 3.33-8.87 mg QE/g d.w. and TAC between 0.13-3.94 mg/g d.w. The highest variability was determined for TPC. Regarding the antioxidant activity assessed by FRAP assay, values were between 6.02-57.23 µmols TE/g d.w. and values for the RSA method between 18.44-83.81%. From the eight types of berries analyzed, bilberries and raspberries had the highest antioxidant activity considering both regions and both determination methods. Not only the type, but also the environmental and cultivation conditions in which the berries grow, can lead to variations in their chemical composition. The extracted polyphenolic compounds from the studied berries showed antibacterial properties on pathogens, such as Escherichia coli, Bacillus subtilis and Staphyloccocus aureus. The inhibitory action on Salmonella typhi and fungi Candida albicans and Aspegillus niger was absent to very low. The antimicrobial activity of the hydroalcoholic extracts was dependent on the provenance of the berries, too.


Subject(s)
Anti-Infective Agents , Ribes , Vaccinium myrtillus , Anthocyanins/analysis , Anthocyanins/pharmacology , Anti-Bacterial Agents/pharmacology , Anti-Infective Agents/analysis , Anti-Infective Agents/pharmacology , Antioxidants/chemistry , Flavonoids/analysis , Flavonoids/pharmacology , Fruit/chemistry , Phytochemicals/analysis , Phytochemicals/pharmacology , Plant Extracts/chemistry , Ribes/chemistry
3.
Sci Rep ; 12(1): 5914, 2022 04 08.
Article in English | MEDLINE | ID: covidwho-1784027

ABSTRACT

Secondary plant metabolites remain one of the key sources of therapeutic agents despite the development of new approaches for the discovery of medicinal drugs. In the current study, chemical analysis, and biological activities of Kei apple (Dovyalis caffra) methanolic extract were evaluated. Chemical analysis was performed using HPLC and GC-MS. Antiviral and anticancer effect were assessed using the crystal violet technique and activity against human liver cells (HepG2), respectively. Antibacterial activity was tested with the disc diffusion method. The obtained results showed that chlorogenic acid (2107.96 ± 0.07 µg/g), catechin (168 ± 0.58 µg/g), and gallic acid (15.66 ± 0.02 µg/g) were the main bioactive compounds identified by HPLC techniques. While, compounds containing furan moieties, as well as levoglucosenone, isochiapin B, dotriacontane, 7-nonynoic acid and tert-hexadecanethiol, with different biological activities were identified by GC-MS. Additionally, inhibition of 2,2-diphenyl-1-picryl-hydrazyl-hydrate (DPPH) scavenging was 79.25% at 2000 µg/mL, indicating its antioxidant activity with IC50 of 728.20 ± 1.04 µg/mL. The tested extract exhibited potential anticancer activity (58.90% toxicity) against HepG2 cells at 1000 µg/mL. Potential bacterial inhibition was observed mainly against Escherichia coli and Proteus vulgaris, followed by Staphylococcus aureus and Bacillus subtilis with a diameter of growth inhibition ranging from 13 to 24 mm. While weak activities were recorded for fungi Candida albicans (10 mm). The extract showed mild antiviral activity against human coronavirus 229E with a selective index (SI) of 10.4, but not against human H3N2 (SI of 0.67). The molecular docking study's energy ratings were in good promise with the experiment documents of antibacterial and antiviral activities. The findings suggest that D. caffra juice extract is a potential candidate for further experiments to assess its use as potential alternative therapeutic agent.


Subject(s)
Antioxidants , Salicaceae , Anti-Bacterial Agents/analysis , Anti-Bacterial Agents/pharmacology , Antioxidants/chemistry , Antiviral Agents/analysis , Antiviral Agents/pharmacology , Fruit/chemistry , Humans , Influenza A Virus, H3N2 Subtype , Molecular Docking Simulation , Plant Extracts/chemistry
4.
Int J Mol Sci ; 23(3)2022 Feb 01.
Article in English | MEDLINE | ID: covidwho-1686812

ABSTRACT

Flavonols are a subclass of natural flavonoids characterized by a remarkable number of biotechnological applications and health-promoting properties. They attract researchers' attention due to many epidemiological studies supporting their usage. They are phytochemicals commonly present in our diet, being ubiquitous in the plant kingdom and, in particular, relatively very abundant in fruits and vegetables. All these aspects make flavonols candidates of choice for the valorization of products, based on the presence of a remarkable number of different chemical structures, each one characterized by specific chemical features capable of influencing biological targets inside the living organisms in very different manners. In this review, we analyzed the biochemical and physiological characteristics of flavonols focalizing our attention on the most promising compounds to shed some light on their increasing utilization in biotechnological applications in processing industries, as well as their suitable employment to improve the overall wellness of the humankind.


Subject(s)
Diet, Healthy , Flavonols/metabolism , Flavonols/pharmacology , Food Industry , Fruit/chemistry , Functional Food , Humans , Vegetables/chemistry
5.
Food Chem ; 382: 132251, 2022 Jul 15.
Article in English | MEDLINE | ID: covidwho-1654433

ABSTRACT

Ascorbic acid (AA) and eugenol (EUG) are well-known antioxidants found in several fruits, spices and herbs. In particular, the EUG, one of the major phytocompounds present in clove, acts as pro-oxidant or anti-oxidant depending on its concentration. Considering the medical importance of AA and EUG and its extensive usage in the form of food and medicine, we have developed a voltammetric sensor based on hydroxyapatite-TiO2 composite modified GCE for their selective and simultaneous determination over very wide linear range of 2.78-2490 µM for AA and 1.4-78 µM for EUG with the LODs of 63.3 nM and 94 nM respectively. Practical applicability of the prepared electrode has been demonstrated by detecting AA and EUG in lemon juice, vitamin tablet, clove oil and Kabasura Kudineer, an herbal decoction used as an immunity booster against number of diseases including Covid-19. The proposed HAP-TiO2/GCE shall be useful for food and pharmaceutical industries.


Subject(s)
COVID-19 , Graphite , Nanocomposites , Plants, Medicinal , Ascorbic Acid , Dopamine/analysis , Durapatite , Electrodes , Eugenol , Fruit/chemistry , Pharmaceutical Preparations , Titanium
6.
Chem Biodivers ; 19(1): e202100668, 2022 Jan.
Article in English | MEDLINE | ID: covidwho-1611203

ABSTRACT

Forsyqinlingines C (1) and D (2), two C9 -monoterpenoid alkaloids bearing a rare skeleton, were isolated from the ripe fruits of Forsythia suspensa. Their structures, including absolute configurations, were fully elucidated by extensive spectroscopic data and ECD experiments. The plausible biogenetic pathway for compounds 1 and 2 was also proposed. In vitro, two C9 -monoterpenoid alkaloids showed anti-inflammatory activity performed by the inhibitory effect on the release of ß-glucuronidase in rat polymorphonuclear leukocytes (PMNs), as well as antiviral activity against influenza A (H1N1) virus and respiratory syncytial virus (RSV).


Subject(s)
Alkaloids/chemistry , Anti-Inflammatory Agents/chemistry , Antiviral Agents/chemistry , Forsythia/chemistry , Monoterpenes/chemistry , Alkaloids/isolation & purification , Alkaloids/pharmacology , Animals , Anti-Inflammatory Agents/isolation & purification , Anti-Inflammatory Agents/pharmacology , Antiviral Agents/isolation & purification , Antiviral Agents/pharmacology , Forsythia/metabolism , Fruit/chemistry , Fruit/metabolism , Glucuronidase/metabolism , Influenza A Virus, H1N1 Subtype/drug effects , Magnetic Resonance Spectroscopy , Molecular Conformation , Neutrophils/cytology , Neutrophils/drug effects , Neutrophils/metabolism , Platelet Activating Factor/pharmacology , Rats , Respiratory Syncytial Viruses/drug effects
7.
BMC Complement Med Ther ; 21(1): 219, 2021 Sep 01.
Article in English | MEDLINE | ID: covidwho-1383623

ABSTRACT

BACKGROUND: Pears have been world-widely used as a sweet and nutritious food and a folk medicine for more than two millennia. METHODS: We conducted a review from ancient literatures to current reports to extract evidence-based functions of pears. RESULTS: We found that pears have many active compounds, e.g., flavonoids, triterpenoids, and phenolic acids including arbutin, chlorogenic acid, malaxinic acid, etc. Most of researchers agree that the beneficial compounds are concentrated in the peels. From various in vitro, in vivo, and human studies, the medicinal functions of pears can be summarized as anti-diabetic,-obese, -hyperlipidemic, -inflammatory, -mutagenic, and -carcinogenic effects, detoxification of xenobiotics, respiratory and cardio-protective effects, and skin whitening effects. Therefore, pears seem to be even effective for prevention from Covid-19 or PM2.5 among high susceptible people with multiple underlying diseases. CONCLUSION: For the current or post Covid-19 era, pears have potential for functional food or medicine for both of communicable and non-communicable disease.


Subject(s)
Fruit/chemistry , Functional Food , Phytochemicals/pharmacology , Pyrus/chemistry , COVID-19 , Flavonoids , Humans , Phenols , Triterpenes
8.
Molecules ; 26(15)2021 Jul 22.
Article in English | MEDLINE | ID: covidwho-1346513

ABSTRACT

Prunus mahaleb L. fruit has long been used in the production of traditional liqueurs. The fruit also displayed scavenging and reducing activity, in vitro. The present study focused on unravelling peripheral and central protective effects, antimicrobial but also anti-COVID-19 properties exerted by the water extract of P. mahaleb. Anti-inflammatory effects were studied in isolated mouse colons exposed to lipopolysaccharide. Neuroprotection, measured as a blunting effect on hydrogen-peroxide-induced dopamine turnover, was investigated in hypothalamic HypoE22 cells. Antimicrobial effects were tested against different Gram+ and Gram- bacterial strains. Whereas anti-COVID-19 activity was studied in lung adenocarcinoma H1299 cells, where the gene expression of ACE2 and TMPRSS2 was measured after extract treatment. The bacteriostatic effects induced on Gram+ and Gram- strains, together with the inhibition of COX-2, TNFα, HIF1α, and VEGFA in the colon, suggest the potential of P. mahaleb water extract in contrasting the clinical symptoms related to ulcerative colitis. The inhibition of the hydrogen peroxide-induced DOPAC/DA ratio indicates promising neuroprotective effects. Finally, the downregulation of the gene expression of ACE2 and TMPRSS2 in H1299 cells, suggests the potential to inhibit SARS-CoV-2 virus entry in the human host. Overall, the results support the valorization of the local cultivation of P. mahaleb.


Subject(s)
Bacteria/drug effects , Colon/drug effects , Neuroprotection , Plant Extracts/pharmacology , SARS-CoV-2/drug effects , Angiotensin-Converting Enzyme 2/metabolism , Animals , Anti-Bacterial Agents/chemistry , Anti-Bacterial Agents/pharmacology , Anti-Inflammatory Agents/chemistry , Anti-Inflammatory Agents/pharmacology , Antiviral Agents/chemistry , Antiviral Agents/pharmacology , COVID-19 , Cell Line , Colitis, Ulcerative/drug therapy , Cytokines/genetics , Cytokines/metabolism , Dopamine/metabolism , Fruit/chemistry , Gene Expression Regulation/drug effects , HCT116 Cells , Humans , Inflammation/drug therapy , Male , Mice , Plant Extracts/chemistry , Prunus/chemistry , Serine Endopeptidases/metabolism
9.
Nat Prod Res ; 34(16): 2249-2254, 2020 Aug.
Article in English | MEDLINE | ID: covidwho-1343564

ABSTRACT

The enhanced osteoblast differentiation is beneficial to the prevention of osteoporosis. In this study, a homogeneous polysaccharide (LRP-S2A) with the potential of promoting osteoblast differentiation was obtained from the fruits of Lycium ruthenicum, a traditional herb for treatment of postmenopausal metabolic disorders. Structural identification indicated that LRP-S2A, with a relative molecular weight of 2.65 × 106 Da and an uronic acid content of 41.8%, contained Rha, Ara, Gal, Glc and GlcA in a molar ratio of 1.00 : 2.07 : 0.57 : 2.59 : 4.33 and was composed of a backbone consisting of 6-O-Me-α-(1→4)-D-GlcpA, 2-O-acetyl-α-(1→4)-D-Glcp, α-(1→2,4)-L-Rhap, ß-(1→3)-D-Galp andα-(1→3,5)-L-Araf, and some branches consisting of 6-O-Me-α-(1→4)-D-GlcpA and terminal α-L-Araf. These results suggested that LRP-S2A with the potential of promoting osteoblast differentiation was a new acidic polysaccharide.


Subject(s)
Cell Differentiation/drug effects , Lycium/chemistry , Osteoblasts/cytology , Polysaccharides/chemistry , Animals , Cells, Cultured , Fruit/chemistry , Humans , Molecular Weight , Polysaccharides/pharmacology , Uronic Acids/analysis
10.
J Agric Food Chem ; 68(41): 11434-11448, 2020 Oct 14.
Article in English | MEDLINE | ID: covidwho-1301138

ABSTRACT

The dried fruits of Amomum tsao-ko were first revealed to have hypoglycemic effects on db/db mice at a concentration of 200 mg/kg. In order to clarify the antidiabetic constituents, 19 new flavanol-fatty alcohol hybrids, tsaokoflavanols A-S (1-19), were isolated and determined by extensive spectroscopic data and ECD calculations. Most of the compounds showed α-glucosidase and PTP1B dual inhibition, among which 1, 2, 6, 11, and 18 exhibited obvious activity against α-glucosidase with IC50 values of 5.2-9.0 µM, 20-35 times stronger than that of acarbose (IC50, 180.0 µM); meanwhile, 6, 10-12, and 19 were PTP1B/TCPTP-selective inhibitors with IC50 values of 56.4-80.4 µM, 2-4 times stronger than that of suramin sodium (IC50, 200.5 µM). Enzyme kinetics study indicated that compounds 1, 2, 6, and 11 were α-glucosidase and PTP1B mixed-type inhibitors with Ki values of 13.0, 11.7, 2.9, and 5.3 µM and 142.3, 88.9, 39.2, and 40.8 µM, respectively. Docking simulations proved the importance of hemiacetal hydroxy, the orientation of 3,4-dihydroxyphenyl, and the length of alkyl in binding with α-glucosidase and PTP1B.


Subject(s)
Amomum/chemistry , Fatty Alcohols/chemistry , Flavanones/chemistry , Glycoside Hydrolase Inhibitors/chemistry , Hypoglycemic Agents/chemistry , Plant Extracts/chemistry , Protein Tyrosine Phosphatase, Non-Receptor Type 1/antagonists & inhibitors , Fatty Alcohols/isolation & purification , Flavanones/isolation & purification , Fruit/chemistry , Glycoside Hydrolase Inhibitors/isolation & purification , Humans , Hypoglycemic Agents/isolation & purification , Plant Extracts/isolation & purification , Protein Tyrosine Phosphatase, Non-Receptor Type 1/chemistry , alpha-Glucosidases/chemistry
11.
Bioorg Chem ; 114: 105145, 2021 09.
Article in English | MEDLINE | ID: covidwho-1293594

ABSTRACT

The novel coronavirus disease (Covid-19) has become a major health threat globally. The interaction of SARS-CoV-2 spike (S) glycoprotein receptor-binding domain (RBD) with ACE2 receptor on host cells was recognized as the first step of virus infection and therefore as one of the primary targets for novel therapeutics. Pomegranate extracts are rich sources of bioactive polyphenols that were already recognized for their beneficial health effects. In this study, both in silico and in vitro methods were employed for evaluation of pomegranate peel extract (PoPEx), their major polyphenols, as well as their major metabolite urolithin A, to attenuate the contact of S-glycoprotein RBD and ACE2. Our results showed that PoPEx, punicalin, punicalagin and urolithin A exerted significant potential to block the S-glycoprotein-ACE2 contact. These in vitro results strongly confirm the in silico predictions and provide a valuable insight in the potential of pomegranate polyphenols for application in SARS-CoV-2 infection.


Subject(s)
Complex Mixtures/pharmacology , Polyphenols/pharmacology , Pomegranate/chemistry , SARS-CoV-2/drug effects , Angiotensin-Converting Enzyme 2/metabolism , Chromatography, High Pressure Liquid , Complex Mixtures/chemistry , Fruit/chemistry , Humans , Molecular Docking Simulation , Protein Binding/drug effects , Spike Glycoprotein, Coronavirus/metabolism
12.
Molecules ; 26(9)2021 Apr 28.
Article in English | MEDLINE | ID: covidwho-1238920

ABSTRACT

Methanol is a natural ingredient with major occurrence in fruit spirits, such as apple, pear, plum or cherry spirits, but also in spirits made from coffee pulp. The compound is formed during fermentation and the following mash storage by enzymatic hydrolysis of naturally present pectins. Methanol is toxic above certain threshold levels and legal limits have been set in most jurisdictions. Therefore, the methanol content needs to be mitigated and its level must be controlled. This article will review the several factors that influence the methanol content including the pH value of the mash, the addition of various yeast and enzyme preparations, fermentation temperature, mash storage, and most importantly the raw material quality and hygiene. From all these mitigation possibilities, lowering the pH value and the use of cultured yeasts when mashing fruit substances is already common as best practice today. Also a controlled yeast fermentation at acidic pH facilitates not only reduced methanol formation, but ultimately also leads to quality benefits of the distillate. Special care has to be observed in the case of spirits made from coffee by-products which are prone to spoilage with very high methanol contents reported in past studies.


Subject(s)
Alcoholic Beverages/analysis , Alcoholic Beverages/standards , Fruit/chemistry , Methanol/chemistry , Fermentation , Food Quality , Hydrogen-Ion Concentration , Kinetics
13.
Drug Des Devel Ther ; 15: 2059-2089, 2021.
Article in English | MEDLINE | ID: covidwho-1231276

ABSTRACT

PURPOSE: One of the most common types of male infertility is recognized as oligoasthenozoospermia (OA), characterized by low sperm count and quality in males. As a traditional Chinese medicine (TCM), Cuscutae Semen-Mori Fructus coupled-herbs (CSMFCH) has been known to act a curative effect on OA for thousands of years. Nevertheless, the substantial basis and molecular mechanism of CSMFCH in treating OA remain elusive. METHODS: Herein, an integrated approach, including network pharmacology, molecular docking, and experiment validation, was utilized to reveal the new candidate active component and mechanism of CSMFCH in treating OA. RESULTS: The results show that kaempferol is the most significant bioactive component of CSMFCH on OA. The mechanism and targets of CSMFCH against OA are relevant to hormone regulation, oxidant stress, and reproductive promotion. In order to validate network pharmacology results, molecular docking and experiment validation were conducted. In detail, molecular docking was employed to verify the strong binding interactions between kaempferol and the core targets. UHPLC-Q-Orbitrap-MS was used to identify kaempferol in the CSMFCH extract. In vitro and in vivo experiments further proved CSMFCH and kaempferol could enhance the mouse Leydig (TM3) and mouse Sertoli (TM4) cell viability, improve the male reproductive organ weights, sperm quality, and decrease testis tissue damage in the OA mouse model induced by CP. CONCLUSION: Our results not only identify the new candidate active component of CSMFCH in treating OA but also provide new insights into the mechanisms of CSMFCH against OA.


Subject(s)
Asthenozoospermia/drug therapy , Drugs, Chinese Herbal/therapeutic use , Molecular Docking Simulation , Plant Extracts/therapeutic use , Animals , Cell Proliferation/drug effects , Cells, Cultured , Chromatography, High Pressure Liquid , Disease Models, Animal , Drugs, Chinese Herbal/chemistry , Drugs, Chinese Herbal/isolation & purification , Fruit/chemistry , Male , Mass Spectrometry , Medicine, Chinese Traditional , Mice , Mice, Inbred Strains , Plant Extracts/chemistry , Plant Extracts/isolation & purification
14.
Chem Biodivers ; 17(11): e2000707, 2020 Nov.
Article in English | MEDLINE | ID: covidwho-1193067

ABSTRACT

Lodoicea maldivica (J.F.Gmel.) Pers. (Arecaceae), 'Coco de Mer', is a palm, growing as endemic in the Seychelles islands. Its fruit weighs up to 20 kg and is characterized by a fleshy and fibrous envelope surrounding the nutlike portion. The present work combines a morpho-anatomical and a phytochemical analysis of the fruit exocarp and mesocarp. The exocarp is composed by a layer of palisade cells. The mesocarp is characterized by vascular bundles and by sclereids. In the aerenchyma, the internal zone of the mesocarp, cells aggregates were positive to phenols, while idioblasts were positive to terpenes. We performed a GC/MS analysis with a semi-quantitative relative amount calculation of the recorded compounds. The GC/MS essential oil profile revealed the dominance of acyclic sesquiterpenoids (53.95 %), followed by bicyclic sesquiterpenoids (31.69 %), monoterpenes (11.89 %) and monocyclic sesquiterpenoids (2.44 %). The terpenes detected in higher amounts, ß-caryophyllene and bicyclogermacrene, are known for activity against insect larvae, but have been proposed as antiviral candidates against SARS-CoV-2. The third compound in amount, aromadendrene, is active against bacteria and, again, known to possess insecticidal properties.


Subject(s)
Cocos/chemistry , Fruit/chemistry , Oils, Volatile/analysis , Anti-Bacterial Agents/analysis , Antiviral Agents/analysis , Azulenes/analysis , Betacoronavirus/drug effects , COVID-19 , Cocos/ultrastructure , Coronavirus Infections/drug therapy , Fruit/ultrastructure , Gas Chromatography-Mass Spectrometry , Humans , Insecticides/analysis , Monoterpenes/analysis , Pandemics , Pneumonia, Viral/drug therapy , SARS-CoV-2 , Sesquiterpenes/analysis
15.
Molecules ; 26(8)2021 Apr 12.
Article in English | MEDLINE | ID: covidwho-1178366

ABSTRACT

The recent coronavirus disease 2019 (COVID-19) pandemic is a global threat for healthcare management and the economic system, and effective treatments against the pathogenic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus responsible for this disease have not yet progressed beyond the developmental phases. As drug refinement and vaccine progression require enormously broad investments of time, alternative strategies are urgently needed. In this study, we examined phytochemicals extracted from Avicennia officinalis and evaluated their potential effects against the main protease of SARS-CoV-2. The antioxidant activities of A. officinalis leaf and fruit extracts at 150 µg/mL were 95.97% and 92.48%, respectively. Furthermore, both extracts displayed low cytotoxicity levels against Artemia salina. The gas chromatography-mass spectroscopy analysis confirmed the identifies of 75 phytochemicals from both extracts, and four potent compounds, triacontane, hexacosane, methyl linoleate, and methyl palminoleate, had binding free energy values of -6.75, -6.7, -6.3, and -6.3 Kcal/mol, respectively, in complexes with the SARS-CoV-2 main protease. The active residues Cys145, Met165, Glu166, Gln189, and Arg188 in the main protease formed non-bonded interactions with the screened compounds. The root-mean-square difference (RMSD), root-mean-square fluctuations (RMSF), radius of gyration (Rg), solvent-accessible surface area (SASA), and hydrogen bond data from a molecular dynamics simulation study confirmed the docked complexes' binding rigidity in the atomistic simulated environment. However, this study's findings require in vitro and in vivo validation to ensure the possible inhibitory effects and pharmacological efficacy of the identified compounds.


Subject(s)
Avicennia/chemistry , COVID-19/drug therapy , Phytochemicals/therapeutic use , SARS-CoV-2/metabolism , Antioxidants/chemistry , Antioxidants/metabolism , Antioxidants/therapeutic use , Avicennia/metabolism , Binding Sites , COVID-19/pathology , COVID-19/virology , Fruit/chemistry , Fruit/metabolism , Humans , Molecular Docking Simulation , Molecular Dynamics Simulation , Phenylethyl Alcohol/chemistry , Phenylethyl Alcohol/metabolism , Phenylethyl Alcohol/therapeutic use , Phenylpropionates/chemistry , Phenylpropionates/metabolism , Phenylpropionates/therapeutic use , Phytochemicals/chemistry , Phytochemicals/metabolism , Plant Leaves/chemistry , Plant Leaves/metabolism , SARS-CoV-2/isolation & purification , Viral Matrix Proteins/chemistry , Viral Matrix Proteins/metabolism
16.
Bioorg Med Chem Lett ; 40: 127972, 2021 05 15.
Article in English | MEDLINE | ID: covidwho-1141647

ABSTRACT

In this study, chemical investigation of methanol extract of the air-dried fruits of Luffa cylindrica led to the identification of a new δ-valerolactone (1), along with sixteen known compounds (2-17). Their chemical structures including the absolute configuration were elucidated by extensive spectroscopic analysis and electronic circular dichroism analysis, as well as by comparison with those reported in the literature. For the first time in literature, we have examined the binding potential of the isolated compounds to highly conserved protein, Mpro of SARS-CoV-2 using the molecular docking technique. We found that the isolated saponins (14-17) bind to the substrate-binding pocket of SARS-CoV-2 Mpro with docking energy scores of -7.13, -7.29, -7.47, and -7.54 kcal.mol-1, respectively, along with binding abilities equivalent to an already claimed N3 protease inhibitor (-7.51 kcal.mol-1).


Subject(s)
Antiviral Agents/metabolism , Coronavirus 3C Proteases/metabolism , Cysteine Proteinase Inhibitors/metabolism , Luffa/chemistry , SARS-CoV-2/drug effects , Saponins/metabolism , Antiviral Agents/chemistry , Antiviral Agents/isolation & purification , Catalytic Domain , Coronavirus 3C Proteases/chemistry , Cysteine Proteinase Inhibitors/chemistry , Cysteine Proteinase Inhibitors/isolation & purification , Fruit/chemistry , Molecular Docking Simulation , Protein Binding , Saponins/chemistry , Saponins/isolation & purification
17.
Compr Rev Food Sci Food Saf ; 19(6): 4008-4030, 2020 11.
Article in English | MEDLINE | ID: covidwho-803675

ABSTRACT

According to recent reports, the global market for melatonin is worth 700 million USD in 2018 and would reach 2,790 million USD by 2025, growing at a CAGR of 18.9% during 2019 to 2025. Having regard to the prevalence of sleep and circadian rhythm disorders and a clear tendency to increase the demand for melatonin, and the current lack of alternative green and cost-efficient technologies of its synthesis, the supply of this remedy will not be enough to guarantee melatonin supply and affordability on a global scale. The emergence of naturally occurring melatonin and its isomers in fermented foods has opened an exciting new research area; there are still, however, some obscure points in the efficient microbiological biosynthesis of melatonin. This review summarizes the research progress and recent evidence related to melatonin and its isomers in various foodstuffs. Additionally, one possible way to synthesize melatonin is also discussed. The evidence pointed out that the presence of melatonin and its isomers is not exclusive for grapes and grape-derived products, because it can be also found in sweet and sour cherries. However, different species of both Saccharomyces and non-Saccharomyces yeasts could be used to obtain melatonin and melatonin isomers in the process of alcoholic fermentation biotechnologically. The availability of L-tryptophan has been a key factor in determining the concentration of indolic compounds produced, and the utilization of probiotic lactic acid bacteria could help in the formation of melatonin isomers during malolactic fermentation. These approaches are environmentally friendly alternatives with a safer profile than conventional ones and could represent the future for sustainable industrial-scale melatonin production.


Subject(s)
/analysis , Fruit/chemistry , Melatonin/biosynthesis , Fermentation , Lactobacillales/metabolism , Melatonin/chemistry , Melatonin/pharmacology , Tryptophan , Yeasts/metabolism
18.
Phytother Res ; 35(2): 908-919, 2021 Feb.
Article in English | MEDLINE | ID: covidwho-777655

ABSTRACT

COVID-19 pandemic is currently decimating the world's most advanced technologies and largest economies and making its way to the continent of Africa. Weak medical infrastructure and over-reliance on medical aids may eventually predict worse outcomes in Africa. To reverse this trend, Africa must re-evaluate the only area with strategic advantage; phytotherapy. One of the many plants with previous antiviral potency is against RNA viruses is Aframomum melegueta. In this study, one hundred (100) A. melegueta secondary metabolites have been mined and computational evaluated for inhibition of host furin, and SARS-COV-2 targets including 3C-like proteinase (Mpro /3CLpro ), 2'-O-ribose methyltransferase (nsp16) and surface glycoprotein/ACE2 receptor interface. Silica-gel column partitioning of A. melegueta fruit/seed resulted in 6 fractions tested against furin activity. Diarylheptanoid (Letestuianin A), phenylpropanoid (4-Cinnamoyl-3-hydroxy-spiro[furan-5,2'-(1'H)-indene]-1',2,3'(2'H,5H)-trione), flavonoids (Quercetin, Apigenin and Tectochrysin) have been identified as high-binding compounds to SARS-COV-2 targets in a polypharmacology manner. Di-ethyl-ether (IC50 = 0.03 mg/L), acetone (IC50 = 1.564 mg/L), ethyl-acetate (IC50 = 0.382 mg/L) and methanol (IC50 = 0.438 mg/L) fractions demonstrated the best inhibition in kinetic assay while DEF, ASF and MEF completely inhibited furin-recognition sequence containing Ebola virus-pre-glycoprotein. In conclusion, A. melegueta and its secondary metabolites have potential for addressing the therapeutic needs of African population during the COVID-19 pandemic.


Subject(s)
COVID-19/drug therapy , Furin/antagonists & inhibitors , Phytotherapy/methods , Plant Extracts/therapeutic use , SARS-CoV-2/drug effects , Zingiberaceae/chemistry , COVID-19/epidemiology , Drug Evaluation, Preclinical/methods , Fruit/chemistry , Fruit/metabolism , Furin/metabolism , Humans , In Vitro Techniques , Metabolome/physiology , Molecular Docking Simulation , Pandemics , Plant Extracts/chemistry , Plant Extracts/metabolism , Polypharmacology , SARS-CoV-2/pathogenicity , Seeds/chemistry , Seeds/metabolism , Zingiberaceae/metabolism
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