Cytotoxic effects, carbonic anhydrase isoenzymes, α-glycosidase and acetylcholinesterase inhibitory properties, and molecular docking studies of heteroatom-containing sulfonyl hydrazone derivatives

Çelebioğlu, Hasan Ufuk; Erden, Yavuz; Hamurcu, Fatma; Taslimi, Parham; Şentürk, Ozan Sanlı; Özmen, Ümmühan Özdemir; Tüzün, Burak; Gülçın, İlhami

doi:10.1080/07391102.2020.1792345

Cited by 47 publications

(32 citation statements)

References 51 publications

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“…The inhibitor whose numerical value is the most positive for this parameter is worse than the others. In the light of the above information, when it is desired to compare the inhibitory activities of inhibitor molecules, the most negative molecule inhibitory activity of the docking score parameter of the inhibitor molecules is the highest (40,41).…”

Section: Resultsmentioning

confidence: 99%

“…Many parameters other than the docking score parameter were calculated from their interactions with inhibitor molecules against the SARS-CoV-2 virus. Many of these parameters are Glide hbond, Glide evdw, and Glide ecoul parameters used to explain what chemical interactions occur during this interaction, of which only Glide ecoul was calculated (40). In this parameter, the numerical value of the Coulomb interactions that occur between the inhibitors and the proteins of the SARS-CoV-2 virus is calculated.…”

Section: Resultsmentioning

confidence: 99%

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Determination of inhibitor activity of drugs against the COVID-19

Gedikli¹,

Tüzün²,

Sayın³

et al. 2021

BLL

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BACKGROUND: It is the SARS-CoV-2 virus, one of the most signifi cant diseases of today's world. Due to the high transmission of this disease, studies are ongoing to discover an inhibitor drug that can stop this disease. In this study, inhibitory drugs used for many diseases were tried to stop the SARS-CoV-2 virus. AIM: In the calculations made, inhibitor molecules for the SARS-CoV-2 virus were calculated by molecular docking method. RESULTS AND CONCLUSION: Inhibitory activities of SARS-CoV-2 virus against spike glycoprotein (PDB ID: 6M0J, 6LZG), main protease (PDB ID: 5RGG, 6WTT), and RNA dependent RNA polymerase (RdRp) (PDB ID: 6YYT, 7BV2) proteins were compared. Then, docking calculations were supported by calculations by MM-PSBA of the inhibitor with the highest activity. Afterwards, it was compared with FDA approved drugs for the SARS-CoV-2 virus. It was found that the Carvedilol molecule was the best against RNA dependent RNA polymerase (RdRp) protein of Fig. 9, Ref. 42).

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Determination of inhibitor activity of drugs against the COVID-19

Gedikli¹,

Tüzün²,

Sayın³

et al. 2021

BLL

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show abstract

“…It should be noted that as the interactions between molecules and proteins in enzymes increase, the molecule attaches more to the enzyme, which increases the biological activity of the molecule. [ 32,41,42,50 ] Another parameter obtained from molecular docking calculations is Glide ligand efficiency, which is the numerical value of the effectiveness of new cyanopyridine derivatives containing phenylurea against enzymes. Another parameter is Glide H‐bond, which is the numerical value of the number of hydrogen bonds that occur in interactions between molecules and proteins in enzymes.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, molecular docking, and biological activities of new cyanopyridine derivatives containing phenylurea

Gezegen

Gürdere

Dinçer

et al. 2020

Archiv der Pharmazie

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A new class of cyanopyridine derivatives (10a–e and 11a–e) containing the phenylurea unit was synthesized and tested against some metabolic enzymes including acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and α‐glycosidase (α‐Gly). The new cyanopyridine derivatives showed Ki values in the range of 40.73 ± 6.54 to 87.05 ± 16.98 µM against AChE, 29.17 ± 4.88 to 124.03 ± 22.43 µM against BChE, and 3.66 ± 0.93 to 26.33 ± 5.05 µM against α‐Gly. These inhibition effects were compared with standard enzyme inhibitors like tacrine (for AChE and BChE) and acarbose (for α‐Gly). Also, these cyanopyridine derivatives with the best inhibition score were docked into the active site of the indicated metabolic enzymes. Finally, molecular docking calculations were made to compare the biological activities of the compounds against AChE (−8.81 kcal/mol for molecule 11d), BChE (−3.52 kcal/mol for molecule 11d), and α‐Gly (−2.98 kcal/mol for molecule 11a). After molecular docking calculations, the ADME/T analysis was performed to examine the future drug use properties of the new cyanopyridine derivatives containing phenylurea.

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“…This method compares the activities of molecules with their interactions with proteins. As the interaction between molecule and protein increases, the activity of the molecule increases [51][52][53]. These interactions have many interactions such as hydrogen bonds, polar and hydrophobic interactions, π-π and halogen [54][55][56][57][58][59][60].…”

Section: Resultsmentioning

confidence: 99%

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Tüzün¹

2020

Turkish Computational and Theoretical Chemistry

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There are many hormones and molecules in the human body. Many of these take place in different jobs and tasks. Some of these hormones are serotonin (A1), testosterone (A2), dopamine (A3), adrenaline (A4), methylcytosine (A5) and creatine (A6). The anti-oxidant properties of these molecules in both gas and water phases of the HF/6-31++G(d,p) basis set were calculated with the Gaussian package program. After this process, molecular docking calculations were made to compare the activities of molecules against proteins with anti-oxidant properties whose name are human peroxiredoxin-5 (HP5) and bovine xanthine oxidase (BXO), were compared.

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Cytotoxic effects, carbonic anhydrase isoenzymes, α-glycosidase and acetylcholinesterase inhibitory properties, and molecular docking studies of heteroatom-containing sulfonyl hydrazone derivatives

Cited by 47 publications

References 51 publications

Determination of inhibitor activity of drugs against the COVID-19

Determination of inhibitor activity of drugs against the COVID-19

Synthesis, molecular docking, and biological activities of new cyanopyridine derivatives containing phenylurea

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

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