The biological activities, molecular docking studies, and anticancer effects of 1-arylsuphonylpyrazole derivatives

Taslimi, Parham; Erden, Yavuz; Mamedov, S. G.; Zeynalova, Lala; Ladokhina, N. P.; Taş, Recep; Tüzün, Burak; Sujayev, Afsun; Sadeghian, Nastaran; Alwasel, Saleh; Gülçın, İlhami

doi:10.1080/07391102.2020.1763838

Cited by 46 publications

(19 citation statements)

References 62 publications

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“…In this study, the activities of azithromycin and clarithromycin in total 503 analogues were compared against the RNA-dependent RNA polymerase protein of the SARS-CoV-2 virus. It should be known very well that as the interaction of these 503 analogues with the RNA-dependent RNA polymerase protein of the SARS-CoV-2 virus, the inhibition activity of the molecule with a higher interaction will be higher (25)(26)(27). The RNA-dependent RNA polymerase protein of the SARS-CoV-2 virus of the molecule with a high inhibition activity will adhere more.…”

Section: Resultsmentioning

confidence: 99%

Are clarithromycin, azithromycin and their analogues effective in the treatment of COVID19?

Gedikli¹,

Tüzün²,

Aktaş³

et al. 2021

BLL

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BACKGROUND: SARS-CoV-2, which started in Wuhan and later affected the whole world, is the most important disease of the world today. Many ways to inhibit SARS-CoV-2 virus are sought to prevent the spread of this virus. Azithromycin and clarithromycin are considered for the treatment of the SARS-CoV-2 virus, which has a high similarity to previous colonic diseases. AIM: We aimed to determine whether azithromycin and clarithromycin, the RNA-dependent RNA polymerase protein inhibitor used in the treatment of COVID-19, is effective against SARS Cov-2 in silico. RESULTS AND CONCLUSION: The 503 analogues of azithromycin and clarithromycin were studied to target SARS-CoV-2 the RNA-dependent RNA polymerase protein inhibition. Maestro program was used to compare the inhibition activities of these analogues. A detailed comparison was made using the numerical value of many parameters obtained. ADME / T properties were then examined to determine the effects and reactions of analogues on human metabolism. In this study, the SARS-CoV2 virus is 6NUR and 6NUS, which is the RNA-dependent RNA polymerase protein. Among these proteins, the best inhibitor among the 503 analogues according to the docking score parameter was 9851445 with a great difference. This analogue was an analogue of azithromycin (Tab.

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Section: Resultsmentioning

confidence: 99%

Are clarithromycin, azithromycin and their analogues effective in the treatment of COVID19?

Gedikli¹,

Tüzün²,

Aktaş³

et al. 2021

BLL

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“…The last one of the parameters obtained as a result of these calculations is Glide Einternal, which is the numerical value of the combination of many parameters obtained. [ 32,51,52 ]…”

Section: Resultsmentioning

confidence: 99%

“…The next parameter is human oral absorption, which is the predicted qualitative human oral absorption: 1, 2, or 3 for low, medium, or high, respectively. [ 32,51,52 ]…”

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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“…The parameters showing the numerical values of the interaction between the molecule and the enzyme are Glide hbond, Glide evdw, Glide ecoul. On the other hand, Glide emodel, Glide energy, Glide einternal, and Glide posenum parameters are the numerical values of the exposure formed between the molecule and protein [65][66][67][68][69].…”

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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The biological activities, molecular docking studies, and anticancer effects of 1-arylsuphonylpyrazole derivatives

Cited by 46 publications

References 62 publications

Are clarithromycin, azithromycin and their analogues effective in the treatment of COVID19?

Are clarithromycin, azithromycin and their analogues effective in the treatment of COVID19?

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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