New triazinoindole bearing thiazole/oxazole analogues: Synthesis, α-amylase inhibitory potential and molecular docking study

Background: The novel coronavirus (COVID-19) has quickly spread throughout the globe, affecting millions of people. The World Health Organization (WHO) has recently declared this infectious disease as a pandemic. At present, several clinical trials are going on to identify possible drugs for treating this infection. SARS-CoV-2 Mpro is one of the most critical drug targets for the blockage of viral replication. Method: The blind molecular docking analyses of natural anthraquinones with SARS-CoV-2 Mpro were carried out in an online server, SWISSDOCK, which is based on EADock DSS docking software. Results: Blind molecular docking studies indicated that several natural antiviral anthraquinones could prove to be effective inhibitors for SARS-CoV-2 Mpro of COVID-19 as they bind near the active site having the catalytic dyad, HIS41 and CYS145 through non-covalent forces. The anthraquinones showed less inhibitory potential as compared to the FDA approved drug, remdesivir. Conclusion: Among the natural anthraquinones, alterporriol Q could be the most potential inhibitor of SARS-CoV-2 Mpro among the natural anthraquinones studied here, as its ∆G value differed from that of remdesivir only by 0.51 kcal/ mol. The uses of these alternate compounds might be favorable for the treatment of the COVID-19.

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Synthesis of Diabetic II Inhibitors Based on 2-mercaptobenzimidazole and their Molecular Docking Study

10.20944/preprints201911.0375.v1 ◽

2019 ◽

Cited By ~ 1

Author(s):

Muhammad Taha ◽

Fazal Rahim ◽

Shawkat Hayat ◽

Manikandan Selvaraj ◽

Rai Khalid Farooq ◽

...

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Binding Mode ◽

Alpha Amylase ◽

Variable Degree ◽

Molecular Docking Study ◽

Standard Drug ◽

Ic50 Value ◽

Ic50 Values ◽

Inhibitory Potential

In the search of potent α-amylase inhibitors, we have synthesized seventeen derivatives of 2-mercaptobenzimidazole bearing sulfonamide (1-17) and evaluated for their α-amylase inhibitory potential. All compounds display a variable degree of α-amylase activity having IC50 values ranging between 0.90 ± 0.05 to 11.20 ± 0.30 µM when compared with the standard drug acarbose having IC50 value 1.70 ± 0.10 µM. Compound 1, 2, 11, 12 and 14 having IC50 values 1.40 ± 0.10, 1.30 ± 0.05, 0.90 ± 0.05, 1.60 ± 0.05 and 1.60 ± 0.10 µM respectively were found many folds better than the standard drug acarbose. The remaining analogs showed good inhibitory potentials. All the synthesized compounds were characterized by HREI-MS, 1H and 13C-NMR. Structure activity relationship (SAR) has been recognized for all newly synthesized analogs. Through molecular docking study, binding mode of active analogs with α-amylase enzyme was confirmed.

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Synthesis, in vitro urease inhibitory potential and molecular docking study of benzofuran-based-thiazoldinone analogues

Scientific Reports ◽

10.1038/s41598-020-67414-7 ◽

2020 ◽

Vol 10 (1) ◽

Author(s):

Muhammad Taha ◽

Fazal Rahim ◽

Hayat Ullah ◽

Abdul Wadood ◽

Rai Khalid Farooq ◽

...

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Molecular Docking Study ◽

Inhibitory Potential ◽

Urease Inhibitory

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Synthesis, α-glycosidase inhibitory potential and molecular docking study of benzimidazole derivatives

Bioorganic Chemistry ◽

10.1016/j.bioorg.2019.103555 ◽

2020 ◽

Vol 95 ◽

pp. 103555 ◽

Cited By ~ 5

Author(s):

Muhammad Taha ◽

Fazal Rahim ◽

Khalid Zaman ◽

Manikandan Selvaraj ◽

Nizam Uddin ◽

...

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Benzimidazole Derivatives ◽

Molecular Docking Study ◽

Inhibitory Potential

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Thiazole Based Carbohydrazide Derivatives as α-Amylase Inhibitor and Their Molecular Docking Study

Heteroatom Chemistry ◽

10.1155/2019/7502347 ◽

2019 ◽

Vol 2019 ◽

pp. 1-8 ◽

Cited By ~ 4

Author(s):

Muhammad Taha ◽

Maryam Irshad ◽

Syahrul Imran ◽

Fazal Rahim ◽

Manikandan Selvaraj ◽

...

Keyword(s):

Molecular Docking ◽

Inhibitory Activity ◽

Docking Study ◽

Docking Studies ◽

Antidiabetic Agent ◽

Molecular Docking Study ◽

Binding Interaction ◽

Structure Activity ◽

Inhibitory Potential ◽

Amylase Inhibitors

In this study we are going to present thiazole based carbohydrazide in search of potent antidiabetic agent as α-amylase inhibitors. Thiazole based carbohydrazide derivatives 1-25 have been synthesized, characterized by 1HNMR, 13CNMR, and EI-MS, and evaluated for α-amylase inhibition. Except compound 11 all analogs showed α-amylase inhibitory activity with IC50 values from 1.709 ± 0.12 to 3.049 ± 0.25 μM against the standard acarbose (IC50 = 1.637 ± 0.153 μM). Compounds 1, 10, 14, and 20 exhibited outstanding inhibitory potential with IC50 value 1.763 ± 0.03, 1.747 ± 0.20, 1.709 ± 0.12, and 1.948 ± 0.23 μM, respectively, compared with the standard acarbose. Structure activity relationships have been established for the active compounds. To get an idea about the binding interaction of the compounds, molecular docking studies were done.

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