Molecular docking studies of deacetylbisacodyl with intestinal sucrase-maltase enzyme

Merugu, Ramchander; Neerudu, Uttam Kumar; Dasa, Karunakar; Singh, Kalpana Virendra

doi:10.7439/ijasr.v2i12.3821

Cited by 8 publications

(4 citation statements)

References 5 publications

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“…The smaller the Ki value, the less the amount of drug used in the treatment. [ 45 ] Ki values of the Pt (L n ) 2 complexes against the 1JNX protein appear to be smaller than cisplatin and HL n ligands. This result shows that Pt (L n ) 2 complexes should be used less than cisplatin and HL n ligands in the case of drugs for breast cancer.…”

Section: Resultsmentioning

confidence: 95%

Computational design and characterization of platinum‐II complexes of some Schiff bases and investigation of their anticancer–antibacterial properties

Kaya

Erkan

Karakaş

2022

Applied Organom Chemis

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Pt(L 1 ) 2 -, Pt(L 2 ) 2 -, and Pt(L 3 ) 2 -type four-coordinated hypothetical platinum-II complexes were designed and characterized computationally. Where L 1 , L 2 , and L 3 are the Schiff base anions as 2-((ethylamino)methyl)-6-methoxyphenolate, 2-((ethylamino)methyl)-6-methylphenolate, and 2-((ethylamino)methyl)-6-chlorophenolate, respectively. M062X/LANL2DZ/6-31G(d,p) level was found to be the best computational level for the complexes by benchmarking analysis.Pt (L n ) 2 -type four-coordinated complexes were optimized in the aqueous phase at the best level. Spectroscopic properties of optimized molecular structures (IR, 1 H-NMR, 13 C-NMR, and UV-Vis) were calculated, and the complexes were characterized. It was determined that Pt (L n ) 2 -type complexes have a distorted square planar geometry. Molecular electrostatic potential maps, molecular orbital energy diagrams, and some molecular properties of the complexes were calculated. To estimate the anticancer and antibacterial activities of the complexes, they were docked against Michigan Cancer Foundation-7 (MCF7) and Mycobacterium tuberculosis (H37Rv) cell lines and compared with standard substances. According to the calculated docking parameters, the complexes were found to have higher activity than substances with anticancer and antibacterial standards. The presence of an electron-donating group in Schiff bases has been predicted to increase both anticancer and antibacterial activities. Highlights• Pt(L 1 ) 2 , Pt(L 2 ) 2 , and Pt(L 3 ) 2 complexes were designed and optimized at the M062X/LANL2DZ/6-31G(d,p) level.• The complexes were characterized by molecular structure parameters, IR, nuclear magnetic resonance (NMR), and UV-Vis spectroscopic data and were found to have distorted square planar geometry.• The antitumor-antibacterial activity of the Pt(L 3 ) 2 complex was predicted to be higher than the references and the HL 3 ligand.

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Section: Resultsmentioning

confidence: 95%

Computational design and characterization of platinum‐II complexes of some Schiff bases and investigation of their anticancer–antibacterial properties

Kaya

Erkan

Karakaş

2022

Applied Organom Chemis

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“…These energies are derivatives of the interaction energies between the ligand https://doi.org/10.17221/100/2022-CJFS and the target protein, and the inhibition efficiency increases as the negative interaction energy increases. According to this approach, the propolis component with high inhibitory activity against each bacterial species is generally a vitexin ligand (Merugu et al 2016). In addition, the interaction types of ligands with cal-culated antibacterial activity with target proteins are presented in Tables 4 and 5.…”

Section: Resultsmentioning

confidence: 99%

Chemical composition, antimicrobial activities, and molecular docking studies of Turkish propolis ethanol extract

Ozbey¹,

Muz²,

Tanrıverdi³

et al. 2023

Czech J. Food Sci.

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The purpose of the present study was to investigate the antimicrobial effect of propolis ethanol extract collected from the Tarsus district of Mersin province, Kilis province, Yayladagi district of Hatay province in southern Türkiye and Sarkoy district of Tekirdag province of northwestern Türkiye against Escherichia coli (ATCC 25922), Helicobacter pylori (ATCC 43504), Pseudomonas aeruginosa (ATCC 27853), and Staphylococcus aureus (ATCC 29213). Their chemical constituents were detected via liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS). They were used in a molecular docking approach to search the interactions between the propolis compounds. A total of 24 phenolic compounds were detected in all samples. 3-4 dimethoxycinnamic acid, caffeic acid and genistein were indicated to be the predominant phenolic compounds in propolis extracts by LC-MS/MS, while rutin was found in the lowest concentration. Phenolic compounds were detected in a high concentration of the propolis samples collected from the Tarsus district of Mersin province. The broth microdilution method determined minimum inhibition concentration (MIC) values. MIC values ranged from 0.02 to 14 mg•mL -1 . E. coli and S. aureus examined were as susceptible to the propolis extracts except for Mersin and Tekirdag propolis samples. The propolis sample collected from the Tarsus district of Mersin province presented the highest antibacterial activity on P. aeruginosa with MIC values of 1 mg•mL -1 . Active substances in propolis were docked to the relevant target proteins (5LMM, 4NX9, 5YHG, and 5FXT) representing E. coli (ATCC 25922), H. pylori (ATCC 43504), P. aeruginosa (ATCC 27853), and S. aureus (ATCC 29213), and with the help of molecular simulation. With this study, we indicated that the ethanol extract of propolis had a stronger antibacterial activity on S. aureus isolates than that of E. coli, H. pylori, and P. aeruginosa. Although each component of propolis contributed to the antibacterial activity, the contribution of the vitexin component to the antibacterial activity was found to be quite significant.

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“…The inhibition constant (Ki) is a data about the amount drug to be used in the treatment. The smaller this value, the smaller the amount of drug used in the treatment [21]. In addition, the results of the two docking programs show that only sulfur and oxygen atoms interact with amino acid residues.…”

Section: Dpg 6e08mentioning

confidence: 99%

Investigation of In Vitro Effect and Molecular Docking of Aluminum on Glucose-6-Phosphate Dehydrogenase Activity

ÖZBEK

KURUÇAY

2022

Cumhuriyet Science Journal

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Aim: Aluminum is one of the elements that is widely used in many sectors and is the most abundant element in nature. The harm of aluminum, which was thought to be harmless until recently and is actively used in daily life, is open to discussion. In this study, it was aimed to investigate the effect of Aluminum Sulphate [Al2(SO4)3] on Glucose-6-Phosphate Dehydrogenase (G6PDH) activity, which is a key enzyme that catalyzes the first step of the pentose phosphate pathway (PFP). In addition, enzyme activity are detailed with molecular docking studies. For the purpose of examining in vitro effect of Aluminium on G6PDH, 4 different concentration of substrate (D-glucose-6-P) (01.M, 0.08M, 0.05M, 0.03M) prepared and 10mM, 30mM Al2(SO4)3 was added G6PDH envoriment. G6PDH activity was measured by spectrofotometrically. Molecular docking studies were performed with DockingServer and HEX 8.0.0 programs. With the data obtained, the Vmax of G6PDH was calculated as 3.33 and Km=0.0323. When 10 mM and 30mM Al2(SO4)3 were added to the reaction environment, it was observed that there was a decrease in enzyme activity by 24.92% and 57.06%, respectively. It was observed that the increase in Al2(SO4)3 concentration was an uncompetitive inhibition due to a significant decrease in both Km and Vmax values of the enzyme.

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Molecular docking studies of deacetylbisacodyl with intestinal sucrase-maltase enzyme

Cited by 8 publications

References 5 publications

Computational design and characterization of platinum‐II complexes of some Schiff bases and investigation of their anticancer–antibacterial properties

Computational design and characterization of platinum‐II complexes of some Schiff bases and investigation of their anticancer–antibacterial properties

Chemical composition, antimicrobial activities, and molecular docking studies of Turkish propolis ethanol extract

Investigation of In Vitro Effect and Molecular Docking of Aluminum on Glucose-6-Phosphate Dehydrogenase Activity

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