scholarly journals Potential of Terminalia Arjuna as a Promising PhytoremedyAgainst COVID-19: DPPH Scavenging, Catalase Inhibition and Molecular Docking Studies

2020 ◽  
Author(s):  
Senthilkumar Arumugam ◽  
Swati Sucharita Dash ◽  
Kartik Mitra ◽  
Mukesh Doble ◽  
Sathyanarayana N.Gummadi
Keyword(s):  
Molecular Docking ◽  
Protease Inhibitor ◽  
Catalase Activity ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Bark Extract ◽  
Terminalia Arjuna ◽  
Kcal Mole ◽  
Molecular Docking Studies

Stem and bark of the tree Terminalia arjuna Wight &Arn. (Combretaceae) has been documented to exhibit therapeutic properties like cardiotonic, anticancer, antiviral, antibacterial, antifungal, hypocholsteremic, hypolipidemic and anti-coagulant. In previous studies, ethanolic extract of T.arjunabark effectively inhibited catalase activity along with demonstration of DPPH radical scavenging activity. Further,four known oleananetriterpenoids type compounds viz., oleanolic acid, arjunolic acid, arjunolitin, arjunetin were isolated from ethaolic bark extract and the structures of which were elucidated using 1 H, 13C NMR, HR-ESIMS, IR and compared with literature data. Of the various compounds, Arjunetin showed significant inhibition of catalase activity as compared to the other compounds and most probably conferring antibacterial and antiviral property of the extract. In the present study, considering the currently on going viral pandemic of SARS-CoV-2 and the need for an effective antiviral agent, T.arjuna with its cardioprotective ability and inhibitory action against catalase presents to be a promising candidate against the virus. Molecular docking studies showed that arjunetin binds to protease of SARS-CoV-2 (3CL, PL andRdRP) and had higher binder energy values (3CL, -8.4 kcal/mol; PL, -7.6 kcal/mol and RdRP, -8.1 kcal/mol as compared with FDA approved protease inhibitor drugs lopinavir (3CL, -7.2 kcal/mole and PL -7.7 kcal/mole) and Remdesivir (RdRP -7.6 kcal/ mole). We conclude that there is profound evidence of arjunetin as a potential protease inhibitor of SARS-CoV-2 which is comparable to FDA approved antivirals Lopinavir and Remdesivir and can serve as a candidate for drug development against SARS-CoV-2.

scholarly journals Potential of Terminalia Arjuna as a Promising PhytoremedyAgainst COVID-19: DPPH Scavenging, Catalase Inhibition and Molecular Docking Studies

2020 ◽  
Author(s):  
Senthilkumar Arumugam ◽  
Swati Sucharita Dash ◽  
Kartik Mitra ◽  
Mukesh Doble ◽  
Sathyanarayana N.Gummadi
Keyword(s):  
Molecular Docking ◽  
Protease Inhibitor ◽  
Catalase Activity ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Bark Extract ◽  
Terminalia Arjuna ◽  
Kcal Mole ◽  
Molecular Docking Studies

Stem and bark of the tree Terminalia arjuna Wight &Arn. (Combretaceae) has been documented to exhibit therapeutic properties like cardiotonic, anticancer, antiviral, antibacterial, antifungal, hypocholsteremic, hypolipidemic and anti-coagulant. In previous studies, ethanolic extract of T.arjunabark effectively inhibited catalase activity along with demonstration of DPPH radical scavenging activity. Further,four known oleananetriterpenoids type compounds viz., oleanolic acid, arjunolic acid, arjunolitin, arjunetin were isolated from ethaolic bark extract and the structures of which were elucidated using 1 H, 13C NMR, HR-ESIMS, IR and compared with literature data. Of the various compounds, Arjunetin showed significant inhibition of catalase activity as compared to the other compounds and most probably conferring antibacterial and antiviral property of the extract. In the present study, considering the currently on going viral pandemic of SARS-CoV-2 and the need for an effective antiviral agent, T.arjuna with its cardioprotective ability and inhibitory action against catalase presents to be a promising candidate against the virus. Molecular docking studies showed that arjunetin binds to protease of SARS-CoV-2 (3CL, PL andRdRP) and had higher binder energy values (3CL, -8.4 kcal/mol; PL, -7.6 kcal/mol and RdRP, -8.1 kcal/mol as compared with FDA approved protease inhibitor drugs lopinavir (3CL, -7.2 kcal/mole and PL -7.7 kcal/mole) and Remdesivir (RdRP -7.6 kcal/ mole). We conclude that there is profound evidence of arjunetin as a potential protease inhibitor of SARS-CoV-2 which is comparable to FDA approved antivirals Lopinavir and Remdesivir and can serve as a candidate for drug development against SARS-CoV-2.

scholarly journals Synthesis, ABTS-Radical Scavenging Activity, and Antiproliferative and Molecular Docking Studies of Novel Pyrrolo[1,2-a]quinoline Derivatives

2015 ◽  
Vol 45 (22) ◽  
pp. 2529-2545 ◽  
Author(s):  
Chandrika Nanjappa ◽  
Suresha Kumara T. Hanumanthappa ◽  
Gopalpur Nagendrappa ◽  
Pasura Subbaiah Sujan Ganapathy ◽  
Shirur Dakappa Shruthi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Scavenging Activity ◽  
Quinoline Derivatives ◽  
Molecular Docking Studies

Antioxidant, antimicrobial, and molecular docking studies of novel chalcones and Schiff bases bearing 1, 4-naphthoquinone moiety

2021 ◽  
Vol 19 ◽  
Author(s):  
Nadia Ali Ahmed Elkanzi ◽  
Hajer Hrichi ◽  
Rania B. Bakr
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Active Sites ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Antimicrobial Compounds ◽  
Molecular Docking Studies ◽  
Fungal Strains ◽  
Chemical Structures

Background: The 1,4-naphthoquinone ring has attracted prominent interest in the field of medicinal chemistry due to its potent pharmacological activity as antioxidant, antibacterial, antifungal, and anticancer. Objective: Herein, a series of new Schiff bases (4-6) and chalcones (8a-c & 9a-d) bearing 1,4-naphthoquinone moiety were synthesized in good yields and were subjected to in-vitro antimicrobial, antioxidant, and molecular docking testing. Methods: A facile protocol has been described in this study for the synthesis of new derivatives (4-7, 8a-c, and 9a-d) bearing 1,4-naphthoquinone moiety. The chemical structures of all the synthesized compounds were identified by 1H-NMR, 13C-NMR, MS, and elemental analyses. Moreover, these derivatives were assessed for their in-vitro antimicrobial activity against gram-positive, gram-negative bacteria, and fungal strains. Further studies were conducted to test their antioxidant activity using DPPH (2,2-diphenyl-1-picrylhydrazyl) scavenging assay. Molecular docking studies were realized to identify the most likely interactions of the novel compounds within the protein receptor. Results: The antimicrobial results showed that most of the compounds displayed good efficacy against both bacterial and fungal strains. The antioxidant study revealed that compounds 9d, 9a, 9b, 8c, and 6 exhibited the highest radical scavenging activity. Docking studies of the most active antimicrobial compounds within GLN- 6-P, recorded good scores with several binding interactions with the active sites. Conclusion: Based on the obtained results, it was found that compounds 8b, 9b, and 9c displayed the highest activity against both bacterial and fungal strains. The obtained findings from the DPPH radical scavenging method revealed that compounds 9d and 9a exhibited the strongest scavenging potential. The molecular docking studies proved that the most active antimicrobial compounds 8b, 9b and 9c displayed the highest energy binding scores within the glucosamine-6-phosphate synthase (GlcN-6-P) active site.

scholarly journals MOLECULAR DOCKING STUDIES ON THE THERAPEUTIC TARGETS OF ALZHEIMER'S DISEASE (AChE AND BChE) USING NATURAL BIOACTIVE ALKALOIDS

2016 ◽  
Vol 8 (12) ◽  
pp. 108
Author(s):  
Punabaka Jyothi ◽  
Kuna Yellamma
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Docking ◽  
Binding Affinity ◽  
Neurodegenerative Disorder ◽  
Biological Activities ◽  
Neuropsychiatric Symptoms ◽  
Docking Studies ◽  
Kcal Mole ◽  
Molecular Docking Studies

Objective: Alzheimer’s disease (AD), a progressive neurodegenerative disorder with many cognitive and neuropsychiatric symptoms, is biochemically characterized by a significant decrease in the brain neurotransmitter Acetylcholine (ACh).Methods: In the present insilico study, six plant bioactive compounds namely Harmol, Vasicine, Harmaline, Harmine, Harmane and Harmalol (from P. Nigellastrum Bunge) were analyzed for their inhibitory role on AChE (Acetylcholinesterase) and BChE (Butyrylcholinesterase) activity by applying the molecular docking studies. Other parameters viz. determination of molecular interaction-based binding affinity values, protein-ligand interactions, Lipinski rule of five, functional properties and biological activities for the above compounds were also calculated by employing the appropriate bioinformatics tools.Results: The results of docking analysis clearly showed that Harmalol has highest binding affinity with AChE (-8.6 kcal/mole) and BChE (-8.0 kcal/mole) but it does not qualified the enzyme inhibitory activity, since it was exerted, and also has least percentage activity on AD and neurodegenerative disease. Whereas, the Harmine has been second qualified binding affinity (-8.4 kcal/mol) and first in other parameters when compared with Harmalol.Conclusion: Based on docking results and other parameters conducted, we are concluding that Harmine is the best compound for further studies to treat AD.Keywords: Alzheimer's disease (AD), Acetylcholinesterase, Butyrylcholinesterase, Lead Molecules

DNA/protein binding, DNA cleavage, cytotoxicity, superoxide radical scavenging and molecular docking studies of copper(ii) complexes containing N-benzyl-N′-aryl-N′′-benzoylguanidine ligands

2015 ◽  
Vol 2 (8) ◽  
pp. 780-798 ◽  
Author(s):  
Kumaramangalam Jeyalakshmi ◽  
Yuvaraj Arun ◽  
Nattamai S. P. Bhuvanesh ◽  
Paramasivan Thirumalai Perumal ◽  
Anandaram Sreekanth ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Protein Binding ◽  
Dna Cleavage ◽  
Superoxide Radical ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Biological Applications ◽  
Molecular Docking Studies

Copper(ii) complexes containing trisubstituted guanidine ligands were prepared, characterized and evaluated for their biological applications.

scholarly journals Preliminary Phytochemical Screening and Bioactive Compounds of Swietenia macrophylla Seed Support T1DM and T2DM

2021 ◽  
Vol 7 (1) ◽  
pp. 267-271
Author(s):  
M. Chandrabalan Kamaraj ◽  
Ramakrishnan Akshaya ◽  
Dandapani Sudhakaran Iyer
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Free Radical ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Free Radical Scavenging ◽  
Seed Extract ◽  
Phytochemical Screening ◽  
Swietenia Macrophylla ◽  
Molecular Docking Studies

The purpose of this study was to investigate the antidiabetic effect of phytocompounds from Swietenia macrophylla seed using preliminary phytochemical screening, invitro antioxidant activity and molecular docking studies. The powdered seed extract of Swietenia macrophylla was to investigate the phytochemical screening exhibited the presence of alkaloid, phenols, tannins, flavonoids, terpenoids, steroids, carbohydrates, amino acids and proteins as major active constituents. The antioxidant activity of Swietenia macrophylla seed was evaluated by DPPH free radical scavenging assay. Rutin was used as a reference compound. The Swietenia macrophylla seed exhibited 56.0471% of free radical scavenging activity as compared with rutin. The molecular docking studies performed by using molecular docking server online respectively in which the antidiabetic target namely glutamine:fructose-6-phosphate amidotransferase (GFAT) (PDB id: 2ZJ3) have a potential interaction with swietenine, swietenolide, β-sitosterol, and fucosterol. In this study, the protein glutamine:fructose-6-phosphate amidotransferase (GFAT) was used from its structure perspectives. Its primary and secondary structures were evaluated using online tools. Its role in antidiabetic was assessed by molecular docking the compounds present in the seed extract of Swietenia macrophylla assayed by GC-MS analysis. This in-silico study demonstrates the interactions of active components of Swietenia macrophylla against Type I and Type II diabetes.

Synthesis and Molecular Docking Studies of (E)-4-(Substituted-benzylideneamino)-2H-Chromen-2-one Derivatives: Entry to New Carbonic Anhydrase Class Of Inhibitors

Drug Research ◽  
2018 ◽  
Vol 68 (07) ◽  
pp. 378-386 ◽  
Author(s):  
Tanzeela Fattah ◽  
Aamer Saeed ◽  
Pervaiz Channar ◽  
Fayaz Larik ◽  
Mubashir Hassan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Carbonic Anhydrase ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Aromatic Aldehydes ◽  
Docking Studies ◽  
Spectroscopic Techniques ◽  
Amino Acid Residues ◽  
Drug Score ◽  
Ft Ir

The present article illustrated the synthesis and characterization of a novel series of (E)-4-(substituted-benzylideneamino)-2H-chromen-2-one derivatives 4a-4j in good to excellent yields. The target compounds were synthesized by refluxing 4-aminocoumarin with aromatic aldehydes in ethanol. The structural confirmation was achieved by spectroscopic techniques such as (1H, 13C-NMR and FT-IR) and elemental analysis. The synthesized compounds were evaluated for carbonic anhydrase II (CA-II) inhibition and free radical scavenging activity. All the compounds showed CA-II inhibition in the micro molar range. The compound 4c exhibited higher potential in the series with IC50=0.0928±0.00545 µM (standard Acetazolamide IC50=0.997±0.0586 µM). Pharmacological investigations showed that the synthesized compounds 4a-4j obey Lipinsk’s rule. Compound 4c elicited drug likeness and showed drug score value of 0.05. Molecular docking analysis showed that compound 4c interacts with Asn66 and Gln91 amino acid residues. Graphical Abstract.

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