scholarly journals Antibacterial, Antifungal, Antioxidant, and Docking Studies of Potential Dinaphthodiospyrols from Diospyros lotus Linn Roots

ACS Omega ◽  
2021 ◽  
Author(s):  
Bassam Oudh Aljohny ◽  
Abdur Rauf ◽  
Yasir Anwar ◽  
Saima Naz ◽  
Abdul Wadood
Keyword(s):  
Docking Studies ◽  
Diospyros Lotus

scholarly journals Anti-inflammatory, Antibacterial, Toxicological Profile, and In Silico Studies of Dimeric Naphthoquinones from Diospyros lotus

2020 ◽  
Vol 2020 ◽  
pp. 1-10
Author(s):  
Abdur Rauf ◽  
Tareq Abu-Izneid ◽  
Umer Rashid ◽  
Fahad A. Alhumaydhi ◽  
Saud Bawazeer ◽  
...  
Keyword(s):  
Chemical Constituents ◽  
Docking Studies ◽  
Negative Control ◽  
Amino Acid Residues ◽  
Toxicological Effects ◽  
Diospyros Lotus ◽  
In Silico Studies ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Inflammatory Effect

Diospyros lotus, also known as date-plum, belongs to the Ebenaceae family and is mostly recognized as a rootstock for D. kaki. Similar classes of naphthoquinones in D. lotus are investigated against cancer and inflammation and have antimicrobial, sedative, and analgesic properties. Six chemical constituents (1-6) were isolated from Diospyros lotus and tested for anti-inflammatory effects at the dose of 2.5 and 5 mg/kg, i.p., using carrageenan (1%, 0.05 ml)-induced paw edema. The maximum protection against carrageenan-induced edema was observed for compounds 1 and 2. Both studied compounds demonstrated significant anti-inflammatory effect after the 3rd hour of posttreatment. The maximum anti-inflammatory effect of compound 1 was 85.96%, while that of compound 2 was 81.44%, followed by compounds 5 and 6, which exhibited 80.11% and 82.45% effect, respectively. Similarly, histamine-induced inflammation was significantly antagonized by 1, 2, 5, and 6 with 87.99%, 82.18±1.8, 80.40±1.59, and 77.44% effects, respectively, at 5 mg/kg after the 2nd hour of posttreatment. The rest of the tested compounds did not show any significant effect as compared to the negative control. Interestingly, no toxicity was observed at higher doses. Moreover, the extracted compounds showed remarkable antibacterial activity against the Gram-positive bacteria and no effect against the Gram-negative bacteria. Docking studies on target cyclooxygenases showed that all the compounds established interactions with the key amino acid residues present in the additional pocket of COX-2. Hence, these compounds may act as selective COX-2 inhibitors. In conclusion, the findings of the current study suggest that the roots of Diospyros lotus may contain some anti-inflammatory and antibacterial agents with minimal toxicological effects and accordingly this plant product is recommended for further investigations.

Homology Modeling of Mus Musculus CDK5 and Molecular Docking Studies with Flavonoids

2017 ◽  
Vol 9 (6) ◽  
Author(s):  
Sowmya Suri ◽  
Rumana Waseem ◽  
Seshagiri Bandi ◽  
Sania Shaik
Keyword(s):  
Molecular Docking ◽  
3D Model ◽  
Structural Features ◽  
Docking Studies ◽  
Amino Acid Residues ◽  
Cyclin Dependent Kinase ◽  
Ligand Complex ◽  
Ligand Interaction ◽  
Molecular Docking Studies ◽  
Cyclin Dependent Kinase 5

A 3D model of Cyclin-dependent kinase 5 (CDK5) (Accession Number: Q543f6) is generated based on crystal structure of P. falciparum PFPK5-indirubin-5-sulphonate ligand complex (PDB ID: 1V0O) at 2.30 Å resolution was used as template. Protein-ligand interaction studies were performed with flavonoids to explore structural features and binding mechanism of flavonoids as CDK5 (Cyclin-dependent kinase 5) inhibitors. The modelled structure was selected on the basis of least modeler objective function. The model was validated by PROCHECK. The predicted 3D model is reliable with 93.0% of amino acid residues in core region of the Ramachandran plot. Molecular docking studies with flavonoids viz., Diosmetin, Eriodictyol, Fortuneletin, Apigenin, Ayanin, Baicalein, Chrysoeriol and Chrysosplenol-D with modelled protein indicate that Diosmetin is the best inhibitor containing docking score of -8.23 kcal/mol. Cys83, Lys89, Asp84. The compound Diosmetin shows interactions with Cys83, Lys89, and Asp84.

Insights Studies for Certain Natural FDA Approved Polyphenolics and Repurposing for COVID-19

2020 ◽  
Vol 11 (SPL1) ◽  
pp. 1390-1395
Author(s):  
Arafa Musa ◽  
Ehab M. Mostafa ◽  
Mohammad M. Al-Sanea ◽  
Shaimaa R. Ahmed ◽  
Gomaa Mostafa-Hedeab ◽  
...  
Keyword(s):  
Docking Studies ◽  
Human Populations ◽  
Energy Score ◽  
Protease Enzyme ◽  
Human Disorders ◽  
Variable Chemical ◽  
Pancreatic Disorders ◽  
New Treatment ◽  
New Applications ◽  
Death Cases

Natural polyphenolic drugs were approved for treatment of various diseases. Diosmin, rutin, quercetin, aesculin, genistein, hesperidin and silybin are known for their safety and have been applied for several human disorders including cancer, cardiovascular disorders, atherosclerosis, oxidative stress, capillary fragility, liver and pancreatic disorders and others. As the structures of the selected polyphenolic compounds possess variable chemical moieties with diverse chemical and electronic characters, these properties have been employed for further insights studies to predict new applications concerning the newly occurred pandemic. COVID-19 is a terrible disease that attacked millions of human populations at the end of year 2019. As the number of death cases has increased to exceed one million of humans, the early discovery of new treatment from previously approved and safe drugs is the main target of this study. Employing the putative docking studies for the selected polyphenolic drugs were done and the results were promising, all tested drugs exhibited high affinity with the selected five proteins of protease enzyme, the docking score ranged from -8.4461 to -26.1691 kcal/mol with 3-7 variable interaction bonds. Among the tested drugs, diosmin appeared as the most promising drug as it exhibited the highest energy score and interaction bonds with the most of proteins.

Computational and Docking Studies of 5,6-dihydroxy-7,8, 4'-trimethoxyflavone: A α-Glucosidase Inhibitory Constituent from Limnophila indica

2018 ◽  
Vol 8 (3) ◽  
pp. 548-561
Author(s):  
Dipak Kumar Rana ◽  
Dipanwita Saha ◽  
Partha Sarathi Sengupta ◽  
Bipul Sarkar ◽  
Palash Mondal ◽  
...  
Keyword(s):  
Docking Studies
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