scholarly journals SIRT1 Activation Enhancing 8,3′-Neolignans from the Twigs of Corylopsis coreana Uyeki

Plants ◽  
2021 ◽  
Vol 10 (8) ◽  
pp. 1684
Author(s):  
Hyun-Woo Kim ◽  
Jin-Bum Jeon ◽  
Mi Zhang ◽  
Hyo-Moon Cho ◽  
Byeol Ryu ◽  
...  
Keyword(s):  
Phenolic Compounds ◽  
Docking Study ◽  
Stimulatory Activity ◽  
Hydrolysable Tannins ◽  
Binding Pockets ◽  
Bergenin Derivatives

Three undescribed 8,3′-neolignans, corynol (1), 3-methoxy-corynol (2) and 3′-deoxy-corynol (3), together with two bergenin derivatives, three flavonoids, two hydrolysable tannins and six simple phenolic compounds, were isolated from the twigs of Corylopsis coreana Uyeki. The structures of the 8,3′-neolignans were elucidated by analyzing their NMR, HRESIMS and ECD spectra. All the isolated compounds were evaluated for their SIRT1 stimulatory activity, and 3′-deoxy-corynol (3) showed SIRT1 stimulation activity. Furthermore, a docking study of 3 was performed with three representative binding pockets of SIRT1.

Changing perceptions of the effect of plant phenolics on nutrient supply in the ruminant

1996 ◽  
Vol 47 (6) ◽  
pp. 829 ◽  
Author(s):  
JB Lowry ◽  
CS McSweeney ◽  
B Palmer
Keyword(s):  
Phenolic Compounds ◽  
Acute Toxicity ◽  
Protein Interactions ◽  
Nutrient Supply ◽  
Arid Environments ◽  
Plant Phenolics ◽  
Ruminant Nutrition ◽  
Forage Plants ◽  
Hydrolysable Tannins ◽  
Semi Arid

Mammalian metabolism of plant phenolics, initially studied in monogastric animals, gave an emphasis to their toxic and antinutrient effects. Subsequent studies in tropical ruminants and wild herbivores have highlighted the high levels than can occur in some diets and the extensive microbial modification and degradation that can occur in the tract. This paper reviews aspects of plant phenolics as they relate to ruminant nutrition in tropical or semi-arid environments in which some forage plants contain high levels of phenolic compounds. Effects range from occasional acute toxicity of hydrolysable tannins, to acetate-releasing microbial degradations that apparently enable certain phenolics to act as nutrients. The most important and complex effects are those due to tannin-protein interactions. Although these can clearly reduce feed intake, nutrient digestibilities, and protein availability, many of the interactions are still not understood. The diverse effects of plant phenolics on nutrient flow probably result from the balance between adverse effects on some organisms and the rate at which they are degraded or inactivated by other organisms, and improved animal performance can likely be obtained by manipulation of rumen microbial metabolism.

scholarly journals PHYTOCHEMICAL SCREENING AND BIOLOGICAL EVALUATION OF DYPSIS LEPTOCHEILOS LEAVES EXTRACT AND MOLECULAR DOCKING STUDY OF THE ISOLATED COMPOUNDS

2020 ◽  
pp. 106-113
Author(s):  
HAITHAM ALI IBRAHIM ◽  
FATEHIA SAYED ELSHARAWY ◽  
MAHMMOUD ELHASSAB ◽  
SAMAH SHABANA ◽  
EMAN GABER HAGGAG
Keyword(s):  
Antioxidant Activity ◽  
Phenolic Compounds ◽  
Ethyl Acetate ◽  
Chromatographic Separation ◽  
Ethyl Acetate Fraction ◽  
Docking Study ◽  
Separation Techniques ◽  
Reference Drug ◽  
First Time ◽  
Mcf 7

Objective: phytochemical investigation of the ethyl acetate fraction (EAF) of 80% aqueous methanol extract (AME) of Dypsis leptocheilos leaves, in addition to evaluation of the antioxidant, cytotoxic and antimicrobial activities of the AME and EAF. Docking was used to predict and understand cytotoxicity of the isolated compounds. Methods: The ethyl acetate fraction (EAF) of Dypsis leptocheilos leaves was subjected to different chromatographic separation techniques. Structures of the isolated compounds were established by different spectroscopic techniques (1H/13C NMR). Antioxidant activity was evaluated by DPPH assay, while cytotoxicity was evaluated by MTT cell viability assay. Antimicrobial activity was evaluated by agar diffusion method. The docking study was conducted using Auto Dock Vina; the estrogen receptor (PDB 5t92) was used as a receptor for the docking. Results: Chromatographic separation techniques were led to the isolation of five phenolic compounds; these compounds were identified to be apigenin 8-C-β-D-glucopyranoside (Vitexin) (1), apigenin 6-C-β-D-glucopyranoside (Isovitexin) (2), luteolin 7-O-β-D-glucopyranoside (3), luteolin 8-C-β-D-glucopyranoside (Orientin) (4), luteolin 6-C-β-D-glucopyranoside (Isoorientin) (5). They were isolated and identified for the first time from this plant species. The AME and EAF showed moderate activity against Gram positive and Gram negatvie bacteria, while both of them showed similar and powerful antioxidant activity with SC50 = 12.8±0.56 µg/ml and SC50 = 17±0.77 µg/ml respectively, compared to ascorbic (reference drug) SC50 = 14.2±0.35 µg/ml. The EAF showed higher cytotoxic activity on the MCF-7 cells (human breast cancer cell line), with IC50 = 12.3 ± 1.82 µg/ml, compared to Vinblastine Sulfate (reference drug). All isolated compounds showed good binding affinity to the estrogen receptors existed in the MCF-7 cell. Conclusion: Five phenolic compounds were isolated for the first time from the EAF of Dypsis leptocheilos leaves. The AME and EAF extracts showed variable antioxidant, antimicrobial and cytotoxic activities.

scholarly journals Comparative analysis on bioactive compounds and antioxidant activity of Algerian fenugreek (Trigonella foenum-graecum L.) and Syrian cumin (Cuminum cyminum L.) seeds

2021 ◽  
Vol 67 (1) ◽  
pp. 18-34
Author(s):  
Hasna Bouhenni ◽  
Koula Doukani ◽  
Daniela Hanganu ◽  
Neli-Kinga Olah ◽  
Nazim Şekeroğlu ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Phenolic Compounds ◽  
Antioxidant Activities ◽  
Hplc Method ◽  
Aluminium Chloride ◽  
Total Phenolic ◽  
Cuminum Cyminum ◽  
Trigonella Foenum Graecum ◽  
Hydrolysable Tannins ◽  
Trigonella Foenum Graecum L

Summary Introduction: Natural products represent a gold mine for scientists looking for compounds for the treatment of health problems and diseases with their different biological and pharmacological activities. However, recent research is focused on finding natural sources of antioxidants. Objective: The objective of current research was to determine the phytochemical profile of Algerian fenu-greek (Trigonella foenum-graecum L.), and Syrian cumin (Cuminum cyminum L.) seeds in order to characterize their phenolic compounds and to determine their antioxidant activities. Methods: Total phenolic, flavonoids, condensed and hydrolysable tannins contents were quantified using Folin-Ciocalteu, aluminium chloride, vanillin and ferric chloride methods, respectively. Phenolic compounds were identified by HPLC method and antioxidant activity was measured using DPPH assay. Results: The higher amounts of total phenolic compounds, flavonoids, condensed and hydrolysable tannins were given by fenugreek. Results of HPLC analysis of our plants showed that eight phytochemical compounds were found in cumin extract, and seven molecules in fenugreek extract. Moreover, fenugreek possessed higher antioxidant activity. Conclusion: This study confirmed that our plants are a good source of phenolic contents and possess a high antioxidant activity.

Molecular Docking of Natural Phenolic Compounds for the Screening of Urease Inhibitors

2019 ◽  
Vol 20 (5) ◽  
pp. 410-421 ◽  
Author(s):  
Ritu Kataria ◽  
Anurag Khatkar
Keyword(s):  
Phenolic Compounds ◽  
In Silico ◽  
Docking Study ◽  
Peptic Ulcers ◽  
Jack Bean Urease ◽  
Jack Bean ◽  
Lead Compounds ◽  
Modelling Techniques ◽  
Natural Phenolic Compounds

Background:Bacterial ureases have been the cause of various human and animal pathogenicity including hepatic encephalopathy, hepatic coma urolithiasis, gastric and peptic ulcers, pyelonephritis, and urinary catheter encrustation by the production of ammonia. Hence, in view of the side effects of existing drugs, there is a strong need to discover, more safe, effective and potent compounds for the treatment of infections caused by urease.Methods:For this purpose, several natural phenolic compounds have been screened by molecular modelling techniques, wherein the phenolic compounds were docked to the active site of Jack bean urease (PDB ID 3LA4) using the Schrodinger docking software.Results:The lead compounds were identified via in-silico screening technique where docking score, binding energy, ADME and toxicity data were considered to screen the lead compounds as compared with the available standard drugs. From the docking study of screened natural phenolic compounds, five compounds diosmin, morin, chlorogenic acid, capsaicin and resveratrol were selected based upon their better affinity towards the receptor and were considered for further wet lab studies.Conclusion:The in-silico results were confirmed by in vitro experiments by use of the Jack bean urease using Weatherburn method.

CYTOTOXIC ACTIVITY AND MOLECULAR DOCKING STUDY OF 4- SUBSTITUTED FLAVYLIUM SALT

2021 ◽  
Author(s):  
Dejan A. Milenković ◽  
◽  
Marko N. Živanović ◽  
Milan S. Dekić ◽  
Marijana Stanojević Pirković ◽  
...  
Keyword(s):  
Colorectal Carcinoma ◽  
Cytotoxic Activity ◽  
Data Bank ◽  
Docking Study ◽  
Binding Pocket ◽  
In Vitro Cytotoxicity ◽  
Molecular Docking Study ◽  
Binding Pockets ◽  
Hct 116

In the present manuscript, the cytotoxic activity of flavylium cation substituted at 4- position with phenyl (FC-4Ph) was tested to two cells lines (human colorectal carcinoma, HCT-116, and human fibroblast lung, MRC-5). In vitro cytotoxicity experiments were performed to elucidate the possible anticancer activity of tested substance. Investigated compound did not show cytotoxic effect on HCT-116 after 24 h, while after 72 h exerted significant effect. A significant selectivity towards colorectal carcinoma cells was observed. On the other hand, this compound did not show any effect on MRC-5 cell line. The molecular interactions between receptor tyrosine kinase (RTK) and title compound was examined. The crystal structure of investigated receptor RTK was downloaded from Protein Data Bank. The native bound ligand ((E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3- methoxyphenyl)methanol was extracted from receptor and binding pocket analysis was performed. Re-docking was carried out with the FC-4Ph in order to generate the same docking pose as found in co-crystallized form of receptor. The obtained results of revealed that investigated compound binds at the same binding pockets to RTK, as well as native bound ligand, by weak non-covalent interactions. The most prominent interactions are hydrogen bonds, π-alkyl, and π-π interactions. The preliminary results suggest that investigated compound showed good binding affinity against RTK, as evident from the free binding energy (ΔGbind in kJ/mol).

scholarly journals Metal-Bound Methisazone; Novel Drugs Targeting Prophylaxis and Treatment of SARS-CoV-2, a Molecular Docking Study

2021 ◽  
Vol 22 (6) ◽  
pp. 2977
Author(s):  
Ahmed Abdelaal Ahmed Mahmoud M. Alkhatip ◽  
Michail Georgakis ◽  
Lucio R. Montero Valenzuela ◽  
Mohamed Hamza ◽  
Ehab Farag ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Docking Studies ◽  
Binding Energies ◽  
Spike Protein ◽  
Molecular Docking Study ◽  
In Silico Docking ◽  
Main Protease ◽  
Binding Pockets

SARS-CoV-2 currently lacks effective first-line drug treatment. We present promising data from in silico docking studies of new Methisazone compounds (modified with calcium, Ca; iron, Fe; magnesium, Mg; manganese, Mn; or zinc, Zn) designed to bind more strongly to key proteins involved in replication of SARS-CoV-2. In this in silico molecular docking study, we investigated the inhibiting role of Methisazone and the modified drugs against SARS-CoV-2 proteins: ribonucleic acid (RNA)-dependent RNA polymerase (RdRp), spike protein, papain-like protease (PlPr), and main protease (MPro). We found that the highest binding interactions were found with the spike protein (6VYB), with the highest overall binding being observed with Mn-bound Methisazone at −8.3 kcal/mol, followed by Zn and Ca at −8.0 kcal/mol, and Fe and Mg at −7.9 kcal/mol. We also found that the metal-modified Methisazone had higher affinity for PlPr and MPro. In addition, we identified multiple binding pockets that could be singly or multiply occupied on all proteins tested. The best binding energy was with Mn–Methisazone versus spike protein, and the largest cumulative increases in binding energies were found with PlPr. We suggest that further studies are warranted to identify whether these compounds may be effective for treatment and/or prophylaxis.

Scaffold-based Screening and Molecular Dynamics Simulation Study to Identify Two Structurally Related Phenolic Compounds as Potent MMP1 Inhibitors

2020 ◽  
Vol 23 (8) ◽  
pp. 757-774
Author(s):  
Swagata Patra ◽  
Parameswaran Saravanan ◽  
Bhaskar Das ◽  
Venkatesan Subramanian ◽  
Sanjukta Patra
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Phenolic Compounds ◽  
Docking Study ◽  
Dynamics Simulation ◽  
Skin Damage ◽  
Hydrogen Bond Formation ◽  
Free Energy Of Binding ◽  
Natural Inhibitors

Background: Matrix metalloproteinase 1 are zinc-dependent endopeptidases responsible for the controlled breakdown of the extracellular matrix resulting in the maintenance of homeostasis. Dysregulation of MMP1 leads to the progression of various pathological conditions like cancer, rheumatoid arthritis, cardiovascular disease, skin damage and fibrotic disorder. Thus, MMP1 inhibition is the potential drug target of many synthetic MMP1 inhibitors but lack of substrate specificity hinders their clinical applicability. Hence, inhibitors from natural products have gained widespread attention. Objective: The present study attempts screening of novel MMP1 inhibitors from the ZINC database based on experimentally reported natural inhibitors of MMP1 as a scaffold. Methods: Molecular docking study was performed with 19 experimentally reported natural inhibitors spanning across nine different classes followed by virtual screening using the selected compounds. The selected compounds were subjected to molecular dynamics simulation. Results: Twenty compounds were screened with a cut-off of -9.0 kcal/mol of predicted free energy of binding, which further converged to 6 hits after docking studies. After comparing the docking result of 6 screened hits, two best compounds were selected. ZINC02436922 had the best interaction with six hydrogen bond formation to a relatively confined region in the S1’site of MMP1 and -10.01 kcal/mol of predicted free energy of binding. ZINC03075557 was the secondbest compound with -9.57 kcal/mol predicted binding free energy. Molecular dynamics simulation of ZINC02436922 and ZINC03075557 corroborates docking study. Conclusion: This study indicated phenolic compounds ZINC02436922 and ZINC03075557 as potential MMP1 inhibitors.

scholarly journals Potential COVID-19 Drug from Natural Phenolic Compounds through In Silico Virtual Screening Approach

2020 ◽  
Vol 11 (3) ◽  
pp. 10161-10173
Keyword(s):  
Phenolic Compounds ◽  
Virtual Screening ◽  
Viral Protein ◽  
In Silico ◽  
Docking Study ◽  
Effective Drug ◽  
Food Sources ◽  
Drug Candidate ◽  
Protein Targets ◽  
Natural Phenolic Compounds

SARS CoV-2 causes a world pandemic disease called COVID-19. In the present study, natural phenol and flavonoid compounds from food sources are used to search for effective drug candidates for treating novel coronavirus 2019. Thirtyfive natural phenolic compounds were taken for our study. Four levels of in silico virtual screening (Drug likeliness, Docking study, ADME, and DFT analysis) was carried out to find effective drug candidate against SAR-CoV-2. 23 Compounds were shortlisted from 35 compounds by preliminary Drug likeliness screening carried out according to five different drug rules. A docking study of 23 compounds against three viral protein targets of SAR-CoV-2 reveals four best-docked compounds, such as Quercetin (CID 5280343), Rosmarinic acid (CID 5281792), Hesperidin (CID 72281), and Naringenin (CID 932). Finally, these four phenolic compounds were subjected to final in silico screening steps such as ADME and DFT analysis. These compounds were considered as the best drug candidate for SARS CoV- 2. These four selected phenolic compounds show better binding affinity with SARS-CoV-2 viral protein targets, which also possess excellent physicochemical and pharmacokinetic properties. Moreover, these compounds virtually present in every food substance, so nutritional supplements of these fruits and vegetables with these compounds act as best warriors to combat COVID-19. Further, in vivo analysis is needed to explore the molecular mechanism behind the inhibition of SAR-CoV-2 viral proteins with these compounds.

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