Molecular docking studies of ephedrine, eugenol, and their derivatives as arginase inhibitors: Implications in asthma

Donthi, Suhasini; Ganugapati, Jayasree; Valluri, Vijayalakshmi; Macha, Ramesh; Sivasai, K. S. R.

doi:10.4103/jphi.jphi_25_18

Cited by 1 publication

(5 citation statements)

References 2 publications

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“…Bioactive compounds in A. indica; nimbin, nimbindiol, nimbinene, and quercetin have binding energies of − 6.1, − 5.9, − 6.3, and − 7.4 kcal/mol respectively with arginase. They also made interactions with several residues of amino acid in the substrate's active slot of arginase which is in tandem with earlier reports [3,5], as indicated in bold letters (Table 4). This present finding revealed that these bioactive compounds penetrate deeply into the active site of arginase.…”

Section: Molecular Docking and Interaction Of Arginase-i And Phytocompoundssupporting

confidence: 83%

“…1 kcal/mol respectively with NOS. They also made interactions with several residues of amino acid found within the substrate recognizing site in NOS that were reported earlier [3,52,53], and are indicated in bold letters (Tables 3 and 4). This shows that these bioactive compounds penetrate deeply into the site of substrate recognition in NOS (Fig.…”

Section: Molecular Docking and Interaction Of Nos And Phytocompoundsmentioning

confidence: 72%

“…Thus, NOS inhibition may offer therapeutic benefits in the treatment of asthma. However, increase in arginase activity beyond normal due to high level of arginine may involve in asthmatic pathogenesis following a decline in NO production and thereby promoting cell propagation and deposition of collagen in the airways [3,4,9,10]. In view of these, a good NOS inhibitor should also possess some degree of inhibition on arginase because the elevated activities of either enzyme may cause deleterious consequences on airways in asthmatic patients [4,5,9,12].…”

Section: Discussionmentioning

confidence: 99%

“…The amino acid residues present at the site for catalytic action in NOS include Val104, Phe105, Pro106, Arg107, Ala181, Pro182, Arg183, Gln247, Arg250, Tyr331, Val336, Phe353, Ser354, Trp356, Tyr357, Glu361, Asn366, Asp444, Phe468, Ala472, and Arg474 [3,52,53] while those present in the site of recognized by substrate in arginase-I are Pro20, Arg21, Lys68, His101, Asp124, Ala125, His126, Asp128, Asn130, Thr135, Thr136, Ser137, Asn139, His141, Gly142, Asp183, Asp232, Asp234, Thr246, and Glu277 [3,5]. Tables 3 and 4 summarizes the docking study results, presented as binding energy and the molecular interactions that occur between these compounds and our protein targets.…”

Section: Molecular Docking and Interaction Of Nos And Phytocompoundsmentioning

confidence: 99%

“…While eNOS and nNOS are constitutively expressed depending on the increases in external calcium and also the binding of a calcium/calmodulin complex for activation. Both nNOS and eNOS play a pertinent role in neurotransmission and smooth muscle relaxation, while iNOS is usually expressed during bacterial infection, inflammation, and tumor cell lysis [2,3]. Arginase is an important and final enzyme of urea cycle that aid in the conversion of L-arginine to ornithine and urea.…”

Section: Introductionmentioning

confidence: 99%

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In silico studies of bioactive compounds from selected African plants with inhibitory activity against nitric oxide synthase and arginase implicated in asthma

Umar

Saliu

Josiah

et al. 2021

Egypt J Med Hum Genet

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Background It is a known fact that arginine is a common substrate for arginase and nitric oxide synthase (NOS). However, an imbalance between both enzymes could lead to a change in airway responses. Reports suggest that increased activities of both enzymes could lead to airway hyper-responsiveness. Thus, the requests for NOS inhibitors that can also inhibit arginase as the elevated activities of both enzymes have detrimental consequence on airways in asthma. Bioactive compounds from Azadirachta indica, Crinum glaucum, and Mangifera indica are documented for anti-inflammatory, immunomodulatory, anti-histaminic, smooth-muscle relaxants, and anti-allergic potentials. However, the mechanisms of action of these bioactive compounds in conferring the aforementioned protections are not well characterized. The objective of this present study is to assess in silico inhibitory potentials of these bioactive compounds against NOS and arginase via binding at their active sites. The crystal structures of NOS and arginase were retrieved from the protein database, while the bioactive compounds were retrieved from PubChem. Drug-likeness of the selected bioactive compounds was assessed using DruLiTo software. The successful compounds were docked with active sites of enzymes using AutoDock Vina docking software, and the docked complexes were analyzed using LigPlot and protein-ligand profiler web server. Results The findings of the study revealed that the bioactive compounds from A. indica, C. glaucum, and M. indica were able to interact with the active sites of NOS and arginase with the exception of gallic acid (from M. indica) and nimbandiol (from A. indica); these compounds showed differential binding energies (kcal/mol) and a number of them had higher binding energies than l-arginine when docked with NOS. Conclusion Conclusively, the in silico analysis proposes that these compounds could prove to be probable anti-asthmatic drugs.

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Section: Molecular Docking and Interaction Of Arginase-i And Phytocompoundssupporting

confidence: 83%

Section: Molecular Docking and Interaction Of Nos And Phytocompoundsmentioning

confidence: 72%

Section: Discussionmentioning

confidence: 99%

Section: Molecular Docking and Interaction Of Nos And Phytocompoundsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

In silico studies of bioactive compounds from selected African plants with inhibitory activity against nitric oxide synthase and arginase implicated in asthma

Umar

Saliu

Josiah

et al. 2021

Egypt J Med Hum Genet

View full text Add to dashboard Cite

show abstract

Molecular docking studies of ephedrine, eugenol, and their derivatives as arginase inhibitors: Implications in asthma

Cited by 1 publication

References 2 publications

In silico studies of bioactive compounds from selected African plants with inhibitory activity against nitric oxide synthase and arginase implicated in asthma

In silico studies of bioactive compounds from selected African plants with inhibitory activity against nitric oxide synthase and arginase implicated in asthma

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