scholarly journals Polyphenolic Profile of Callistemon viminalis Aerial Parts: Antioxidant, Anticancer and In Silico 5-LOX Inhibitory Evaluations

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2481
Author(s):  
Shahenda Mahgoub ◽  
Nashwa Hashad ◽  
Sahar Ali ◽  
Reham Ibrahim ◽  
Ahmed M. Said ◽  
...  
Keyword(s):  
Ascorbic Acid ◽  
In Silico ◽  
Enzyme Inhibitor ◽  
In Silico Analysis ◽  
Binding Mode ◽  
Strong Activity ◽  
Aerial Parts ◽  
Callistemon Viminalis ◽  
Polyphenolic Profile ◽  
New Compounds

Five new compounds viz kaempferol 3-O-(4″-galloyl)-β-d-glucopyranosyl-(1‴→6″)-O-β-d-glucopyranoside (1), kaempferol 3-O-β-d-mannuronopyranoside (2), kaempferol 3-O-β-d-mannopyranoside (3), quercetin 3-O-β-d-mannuronopyranoside (4), 2, 3 (S)- hexahydroxydiphenoyl]-d-glucose (5) along with fifteen known compounds were isolated from 80% aqueous methanol extract (AME) of C. viminalis. AME and compounds exerted similar or better antioxidant activity to ascorbic acid using DPPH, O2−, and NO inhibition methods. In addition, compounds 16, 4, and 7 showed cytotoxic activity against MCF-7 cell lines while 3, 7 and 16 exhibited strong activity against HepG2. An in silico analysis using molecular docking for polyphenolic compounds 2, 3, 7, 16 and 17 against human stable 5-LOX was performed and compared to that of ascorbic acid and quercetin. The binding mode as well as the enzyme-inhibitor interactions were evaluated. All compounds occupied the 5-LOX active site and showed binding affinity greater than ascorbic acid or quercetin. The data herein suggest that AME, a source of polyphenols, could be used against oxidative-stress-related disorders.

scholarly journals Binding Mode Knowledge of New Possible Anti-Hypertensive Compounds Designed In Silico Using Neutral Endopeptidase (NEP) as a Target

2020 ◽  
Author(s):  
Emilio Lamazares ◽  
Yudith Cañizares-Carmenate ◽  
Juan A. Castillo-Garit ◽  
Karel Mena-Ulecia
Keyword(s):  
Arterial Hypertension ◽  
In Silico ◽  
Neutral Endopeptidase ◽  
Binding Mode ◽  
Dynamics Simulation ◽  
Energy Decomposition ◽  
Simulation Tools ◽  
Free Energy Decomposition ◽  
Key Enzyme ◽  
New Compounds

Arterial hypertension is a health problem that affects millions of people around the world. Particularly in Chile, according to the last health survey in 2019, 28.7% of the population had this condition, and arterial hypertension complications cause one in three deaths per year. In this work, we have used molecular simulation tools to evaluate new compounds designed in silico by our group as possible anti-hypertensive agents, taking Neutral Endopeptidase (NEP) as a target, a key enzyme in the arterial hypertension regulation at the level kidney. We use docking experiments, molecular dynamics simulation, free energy decomposition calculations (by MM-PBSA method), and ligand efficiency analysis to identify the best anti-hypertensive agent pharmacokinetic and toxicological predictions (ADME-Tox). The energetic components that contribute to the complexes stability are the electrostatic and Van der Waals components; however, when the ADME-Tox properties were analyzed, we conclude that the best anti-hypertensive candidate agents are Lig783 and Lig3444, taking Neutra Endopeptidase as a target.

scholarly journals Class A β-lactamases and inhibitors: In silico analysis of the binding mode and the relationship with resistance

2018 ◽  
Vol 279 ◽  
pp. 37-46
Author(s):  
Rebeca Pereira ◽  
Vitor Won-Held Rabelo ◽  
Alexander Sibajev ◽  
Paula Alvarez Abreu ◽  
Helena Carla Castro
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Binding Mode ◽  
Class A ◽  
The Relationship ◽  
Silico Analysis

scholarly journals In Silico Screening of Phytochemicals of Ocimum Sanctum Against Main Protease of SARS-CoV-2

2020 ◽  
Author(s):  
Pranab Kishor Mohapatra ◽  
Kumar Sambhav Chopdar ◽  
Ganesh Chandra Dash ◽  
Mukesh Kumar Raval
Keyword(s):  
In Silico ◽  
Drug Repurposing ◽  
Ethanolic Extract ◽  
In Silico Analysis ◽  
Symptomatic Treatment ◽  
Ocimum Sanctum ◽  
Aerial Parts ◽  
Main Protease ◽  
Experimental Validations ◽  
Viral Enzyme

<div>COVID19 has compelled the scientific community to search for an effective drug that can cure; a vaccine or an immunity booster that can prevent the disease. As of now, it is tough to discover a new drug and vaccine discovery is even tougher. Drug repurposing is a shortcut to drug discovery for COVID19. Even this has been proved unsatisfactory. Symptomatic treatment and immunity boosters are only alternatives left. Holy Tulsi (Ocimum sanctum) has been known as an ancient remedy for cure of common cold and respiratory ailment in India vis-a-vis also has been prescribed as one of the recommended ingredients in the immunity booster preparations. The ethanolic extract of aerial parts of Tulsi is reported to contain flavonoids and polyphenolic acids, which are also reported earlier to have anti-viral properties experimentally. Therefore, we undertake the in silico analysis of the phytochemicals as inhibitors of main protease of SARS-CoV-2 virus. The result suggests that the flavonoids and polyphenolic compounds of Tulsi, especially luteolin-7-O-glucuronide and chlorogenic acid may covalently bind to the active residue Cys145 of main protease and irreversibly inhibit the viral enzyme. Further experimental validations are required to establish the theoretical findings. <br></div>

scholarly journals Discovery of Two Brominated Oxindole Alkaloids as Staphylococcal DNA Gyrase and Pyruvate Kinase Inhibitors via Inverse Virtual Screening

2020 ◽  
Vol 8 (2) ◽  
pp. 293 ◽  
Author(s):  
Ahmed M. Sayed ◽  
Hani A. Alhadrami ◽  
Seham S. El-Hawary ◽  
Rabab Mohammed ◽  
Hossam M. Hassan ◽  
...  
Keyword(s):  
Natural Products ◽  
Virtual Screening ◽  
Pyruvate Kinase ◽  
Inhibitory Activity ◽  
In Silico ◽  
Kinase Inhibitors ◽  
Enzyme Inhibitor ◽  
Dna Gyrase ◽  
Binding Mode

In the present study, a small marine-derived natural products library was assessed for antibacterial potential. Among 36 isolated compounds, a number of bis-indole derivatives exhibited growth-inhibitory activity towards Gram-positive strains (Bacillus subtilis and multidrug-resistant Staphylococcus aureus). 5- and 6-trisindoline (5-Tris and 6-Tris) were the most active derivatives (minimum inhibitory concentration, MIC, 4–8 µM) that were subsequently selected for anti-biofilm activity evaluation. Only 5-Tris was able to inhibit the staphylococcal biofilm formation starting at a 5 µM concentration. In order to investigate their possible molecular targets, both natural products were subjected to in silico inverse virtual screening. Among 20 target proteins, DNA gyrase and pyruvate kinase were the most likely to be involved in the observed antibacterial and anti-biofilm activities of both selected natural products. The in vitro validation and in silico binding mode studies revealed that 5-Tris could act as a dual enzyme inhibitor (IC50 11.4 ± 0.03 and 6.6 ± 0.05 µM, respectively), while 6-Tris was a low micromolar gyrase-B inhibitor (IC50 2.1 ± 0.08 µM), indicating that the bromine position plays a crucial role in the determination of the antibacterial lead compound inhibitory activity.

scholarly journals In silico analysis of selected components of grapefruit seed extract against SARS-CoV-2 main protease

2021 ◽  
Vol 5 (s1) ◽  
pp. 5-12
Author(s):  
Belmina Saric ◽  
Nikolina Tomic ◽  
Abdurahim Kalajdzic ◽  
Naris Pojskic ◽  
Lejla Pojskic
Keyword(s):  
Ascorbic Acid ◽  
Citric Acid ◽  
Gallic Acid ◽  
Binding Affinity ◽  
In Silico ◽  
In Silico Analysis ◽  
Seed Extract ◽  
First Case ◽  
Main Protease ◽  
Grapefruit Seed Extract

Abstract At the end of December 2019, first identified cases of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) started emerging. Ever since the emergence of the first case of infection with SARS-CoV-2 or COVID-19, it became the hottest research topic of numerous studies, in which scientists are trying to understand the path of infection, transmission, replication and viral action, all in order of finding a potential cure or vaccine applying various fundamental principles and methodologies. Using in silico method via AutoDock Vina 1.1.2., we analysed the binding affinity of six selected compounds from grapefruit seed extract (GSE) (narirutin, naringin, naringenin, limonin, ascorbic acid and citric acid) to SARS-CoV-2 main protease Mpro (PDB ID: 6Y84), using acetoside, remdesivir and gallic acid as a positive controls of binding affinity. Results showed highest affinity (rmsd l.b. 0.000; rmsd u.b. 0.000) for narirutin (-10.5), then for naringin (-10.1), acetoside (-10.0), limonin (-9.9), remdesivir (-9.6), naringenin (-8.2), ascorbic acid (-6.7), citric acid (-6.4) and gallic acid (-6.4), all expressed in kcal/mol. Our findings suggest that selected compounds from grapefruit seed extract represent potential inhibitors of SARS-CoV-2 Mpro, but further research is needed as well as preclinical and clinical trials for final confirmation of inhibitory functionality of these compounds.

scholarly journals MOLECULAR DOCKING AND ADMET PREDICTION OF 5-BENZYLOXYTRYPTOPHAN AS A POTENTIAL RADIOPHARMACEUTICAL KIT FOR MOLECULAR IMAGING OF CANCER

2021 ◽  
pp. 171-175
Author(s):  
FAISAL MAULANA IBRAHIM ◽  
HOLIS ABDUL HOLIK ◽  
GHIFARI FARHAN HASIBUAN ◽  
ACHMAD HUSSEIN SUNDAWA KARTAMIHARDJA
Keyword(s):  
Molecular Docking ◽  
Molecular Imaging ◽  
In Silico ◽  
Research Method ◽  
Chelating Agents ◽  
Binding Mode ◽  
Inhibition Effect ◽  
Theranostic Agent ◽  
In Silico Study ◽  
New Compounds

Objective: This in silico study aims to determine the inhibition effect of 5-BOTP with various bifunctional chelating agents (BFCA); NOTA, DOTA, TETA, CTPA, H2CB-DO2A, H2CBTE2A against the antiporter site of the LAT1. Methods: The research method consisted of the binding mode of 5-BOTP and its derivatives with LAT1, the docking score, the analysis of preADMET, and the overview of Ro5 compatibility. Results: The results showed that 5-BOTP-NOTA and 5-BOTP-DOTA had interactions with the gating residue (Phe252, Trp257, Asn258, and Tyr259) on the antiporter site of LAT1. 5-BOTP-NOTA and 5-BOTP-DOTA affinity are around-11.50 and-9.14 kcal/mol, respectively. Conclusion: Based on this study, 5-BOTP-NOTA and 5-BOTP-DOTA are the new compounds that have the potential as a theranostic agent of cancer by inhibiting LAT1.

In Silico Screening of Phytochemicals of Ocimum Sanctum Against Main Protease of SARS-CoV-2

2020 ◽  
Author(s):  
Pranab Kishor Mohapatra ◽  
Kumar Sambhav Chopdar ◽  
Ganesh Chandra Dash ◽  
Mukesh Kumar Raval
Keyword(s):  
In Silico ◽  
Drug Repurposing ◽  
Ethanolic Extract ◽  
In Silico Analysis ◽  
Symptomatic Treatment ◽  
Ocimum Sanctum ◽  
Aerial Parts ◽  
Main Protease ◽  
Experimental Validations ◽  
Viral Enzyme

<div>COVID19 has compelled the scientific community to search for an effective drug that can cure; a vaccine or an immunity booster that can prevent the disease. As of now, it is tough to discover a new drug and vaccine discovery is even tougher. Drug repurposing is a shortcut to drug discovery for COVID19. Even this has been proved unsatisfactory. Symptomatic treatment and immunity boosters are only alternatives left. Holy Tulsi (Ocimum sanctum) has been known as an ancient remedy for cure of common cold and respiratory ailment in India vis-a-vis also has been prescribed as one of the recommended ingredients in the immunity booster preparations. The ethanolic extract of aerial parts of Tulsi is reported to contain flavonoids and polyphenolic acids, which are also reported earlier to have anti-viral properties experimentally. Therefore, we undertake the in silico analysis of the phytochemicals as inhibitors of main protease of SARS-CoV-2 virus. The result suggests that the flavonoids and polyphenolic compounds of Tulsi, especially luteolin-7-O-glucuronide and chlorogenic acid may covalently bind to the active residue Cys145 of main protease and irreversibly inhibit the viral enzyme. Further experimental validations are required to establish the theoretical findings. <br></div>

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