Multi-spectroscopic and molecular docking studies on the interaction of new phthalimides withcalf-thymusDNA:In vitrofree radical scavenging activities

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.

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

Synthetic Communications ◽

10.1080/00397911.2015.1085572 ◽

2015 ◽

Vol 45 (22) ◽

pp. 2529-2545 ◽

Cited By ~ 7

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

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

10.26434/chemrxiv.12600587 ◽

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.

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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

Inorganic Chemistry Frontiers ◽

10.1039/c4qi00234b ◽

2015 ◽

Vol 2 (8) ◽

pp. 780-798 ◽

Cited By ~ 47

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.

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

Journal of Natural Products and Resources ◽

10.30799/jnpr.099.21070102 ◽

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.

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

10.26434/chemrxiv.12600587.v1 ◽

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.

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Green Synthesis of Oxoquinoline-1(2H)-carboxamide as Antiproliferative and Antioxidant Agents: An Experimental and In-Silico Approach to High Altitude Related Disorders

Molecules ◽

10.3390/molecules27010309 ◽

2022 ◽

Vol 27 (1) ◽

pp. 309

Author(s):

Amena Ali ◽

Abuzer Ali ◽

Musarrat Husain Warsi ◽

Mohammad Akhlaquer Rahman ◽

Mohamed Jawed Ahsan ◽

...

Keyword(s):

Molecular Docking ◽

High Altitude ◽

Anticancer Activity ◽

Active Site ◽

Biological Activities ◽

Radical Scavenging ◽

Docking Studies ◽

Health Concerns ◽

Molecular Docking Studies ◽

Antioxidant Agents

At high altitudes, drops in oxygen concentration result in the creation of reactive oxygen and nitrogen species (RONS), which cause a variety of health concerns. We addressed these health concerns and reported the synthesis, characterization, and biological activities of a series of 10 oxoquinolines. N-Aryl-7-hydroxy-4-methyl-2-oxoquinoline-1(2H)carboxamides (5a–j) were accessed in two steps under ultrasonicated irradiation, as per the reported method. The anticancer activity was tested at 10 µM against a total of 5 dozen cancer cell lines obtained from nine distinct panels, as per the National Cancer Institute (NCI US) protocol. The compounds 5a (TK-10 (renal cancer); %GI = 82.90) and 5j (CCRF-CEM (Leukemia); %GI = 58.61) showed the most promising anticancer activity. Compound 5a also demonstrated promising DPPH free radical scavenging activity with an IC50 value of 14.16 ± 0.42 µM. The epidermal growth factor receptor (EGFR) and carbonic anhydrase (CA), two prospective cancer inhibitor targets, were used in the molecular docking studies. Molecular docking studies of ligand 5a (docking score = −8.839) against the active site of EGFR revealed two H-bond interactions with the residues Asp855 and Thr854, whereas ligand 5a (docking = −5.337) interacted with three H-bond with the residues Gln92, Gln67, and Thr200 against the active site CA. The reported compounds exhibited significant anticancer and antioxidant activities, as well as displayed significant inhibition against cancer targets, EGFR and CA, in the molecular docking studies. The current discovery may aid in the development of novel compounds for the treatment of cancer and oxidative stress, and other high altitude-related disorders.

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Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of Some Oxazinyl-Thiazolidinone Derivatives

Asian Journal of Chemistry ◽

10.14233/ajchem.2020.22710 ◽

2020 ◽

Vol 32 (9) ◽

pp. 2125-2129

Author(s):

RAMARAJAN RAJALAKSHMI ◽

RAJAVEL SANTHI ◽

THANGARAJ ELAKKIYA

Keyword(s):

Antioxidant Activity ◽

Molecular Docking ◽

Biological Activities ◽

Radical Scavenging ◽

Docking Studies ◽

Biological Evaluation ◽

Molecular Docking Studies ◽

Ir Studies ◽

Wide Range

A series of new 4-thiazolidinone derivatives of 2-(4-chlorophenyl)-3-(6-(thiophen-2-yl)-4-p-tolyl-4H-1,3-oxazin-2-yl)- thiazolidin-4-one (7h-m) are synthesized because of its wide range of biological activities.1H & 13C NMR, IR studies were applied for the elucidation of all the synthesized compounds. All the synthesized compounds have been tested for antidiabetic and antioxidant activity in vitro method against standard. The analogs 7h-m was evaluated for α-amylase and α-glucosidase inhibitory potential. The structures of all the compounds have been screened for antioxidant activity using DPPH radical scavenging assay, NO scavenging method. Molecular docking studies were accomplished in addition to understand the binding affinity of those compounds with PDBID 2HR7 which showed that the synthesized derivatives bind in the lively binding site of the target protein

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