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

2019 ◽  
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.

scholarly journals Synthesis of Novel Triazinoindole-Based Thiourea Hybrid: A Study on α-Glucosidase Inhibitors and Their Molecular Docking

Molecules ◽  
2019 ◽  
Vol 24 (21) ◽  
pp. 3819 ◽  
Author(s):  
Taha ◽  
Alshamrani ◽  
Rahim ◽  
Hayat ◽  
Ullah ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
New Class ◽  
Structure Activity ◽  
Glucosidase Inhibitors ◽  
Ic50 Value ◽  
Phenyl Rings ◽  
Ic50 Values ◽  
Inhibitory Potential

A new class of triazinoindole-bearing thiosemicarbazides (1–25) was synthesized and evaluated for α-glucosidase inhibitory potential. All synthesized analogs exhibited excellent inhibitory potential, with IC50 values ranging from 1.30 ± 0.01 to 35.80 ± 0.80 µM when compared to standard acarbose (an IC50 value of 38.60 ± 0.20 µM). Among the series, analogs 1 and 23 were found to be the most potent, with IC50 values of 1.30 ± 0.05 and 1.30 ± 0.01 µM, respectively. The structure–activity relationship (SAR) was mainly based upon bringing about different substituents on the phenyl rings. To confirm the binding interactions, a molecular docking study was performed.

scholarly journals Synthesis of novel Triazinoindole-Based-Thiourea Hybrid: α-Glucosidase Inhibitors and Their Molecular Docking Study

2019 ◽  
Author(s):  
Muhammad Taha ◽  
Foziah J. Alshamrani ◽  
Fazal Rahim ◽  
Shawkat Hayat ◽  
Hayat Ullah ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Glucosidase Inhibitors ◽  
13C Nmr Analysis ◽  
Ic50 Value ◽  
Phenyl Rings ◽  
Ic50 Values ◽  
Inhibitory Potential ◽  
Alpha Glucosidase

New class of triazinoindole bearing thiosemicarbazide (1-25) was synthesized and evaluated for α-glucosidase inhibitory potential. All synthesized analogues exhibited excellent inhibitory potential having IC50 values ranging from 1.30 ± 0.01 to 35.80 ± 0.80 µM when compared with the standard acarbose having IC50 value 38.60 ± 0.20 µM. Among series the analogues 1 and 23 was found the most potent having IC50 values 1.30 ± 0.05 and 1.30 ± 0.01 µM respectively. Structure activity relationship (SAR) was mainly based upon by bring about difference of substituents on phenyl rings. To confirm the binding interactions, molecular docking study was performed. Synthesized analogues were characterized through HREI-MS, 1H and 13C-NMR analysis.

In-Vitro and In-Silico Alpha Glucucosidase Inhibitory activity of Oroxylum indicum

2021 ◽  
pp. 119-125
Author(s):  
Gejalakshmi S. ◽  
Harikrishnan N. ◽  
Anas S. Mohameid
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
In Silico ◽  
Docking Study ◽  
Alpha Amylase ◽  
Scavenging Activity ◽  
Molecular Docking Study ◽  
Ic50 Value ◽  
Alpha Glucosidase

Background: Diabetes mellitus is a metabolic condition characterized by elevated blood glucose levels in the bloodstream. It occurs due to the inadequate amount of insulin secreted in the body or resistance of insulin receptors. Objective: In the present study, for its effect on alpha-amylase and alpha-glucosidase enzymes, Oroxylum indicuma flavone glycoside was assessed using in-vitro assays by removing the respective enzymes from whole wheat and barley in conjunction with in-silico analysis. Method: in-vitro alpha amylase inhibitory activity and in-vitro alpha glucosidase inhibitory activity was performed using acarbose as a standard drug. The molecular docking study was performed using Schrodinger (Maestro V 11.5) software. The parameters glide score, Lipinski rule for drug likeliness, bioactive scoring and ADME properties were assessed in the docking study. In addition, baicalein's antioxidant function was assessed using DPPH assay, nitric oxide scavenging activity. The cytotoxicity of Oroxylum indicumwas evaluated using the Brine shrimp lethality assay. Results: The alpha-amylase assay performed showed IC50 value of 48.40 µg/ml for Oroxylum indicumwhereas alpha-glucosidase assay showed an IC50 value of 16.03 µg/ml. Oroxylum indicumshows the glide score of-5.565 with 5EOF and glide score of -5.339 with 5NN8 in the molecular docking study. The highest percentage of DPPH radical scavenging activity and nitrous oxide scavenging activity were found to be.27% at160 µg/ml and 50.02% at the concentrations of 160 µg/ml respectively. Conclusion: Based on further in vivo and clinical trials, Oroxylum indicummay be used for the management of hyperglycaemia.

scholarly journals Molecular Docking Study of the Potential Relevance of the Natural Compounds Isoflavone and Myricetin to COVID-19

2021 ◽  
Vol 25 (3) ◽  
pp. 271-282
Author(s):  
Didik Priyandoko ◽  
◽  
Wahyu Widowati ◽  
Mawar Subangkit ◽  
Diana Jasaputra ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Severe Acute Respiratory Syndrome ◽  
Active Sites ◽  
Docking Study ◽  
Binding Mode ◽  
Molecular Docking Study ◽  
Wuhan City ◽  
The World ◽  
Novel Coronavirus ◽  
Proteins Interactions

The 2019 novel coronavirus (2019-nCoV) or severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has spread rapidly from its origin in Wuhan City, Hubei Province, China, to the rest of the world. The efficacy of herbal treatment in the control of contagious disease was demonstrated during the 2003 outbreak of severe acute respiratory syndrome (SARS). Natural compound used for this study were isoflavone and myricetin. Molecular docking was performed to analyze binding mode of the compounds towards 12 proteins related to COVID-19. The prediction shows that isoflavone and myricetin have moderate probability of antiviral activity. All of the docked compounds occupied the active sites of the proteins related to COVID-19. Based on QSAR and molecular docking, interactions were predicted with 10 out of 12 potential COVID-19 proteins for myricetin and with 9 out of 12 proteins interactions for isoflavone. A potential disease alleviating action is suggested for isoflavone and myricetin in the context of COVID-19 infection.

Synthesis, α-amylase inhibitory potential and molecular docking study of indole derivatives

2018 ◽  
Vol 80 ◽  
pp. 36-42 ◽  
Author(s):  
Muhammad Taha ◽  
Mohd Syukri Baharudin ◽  
Nor Hadiani Ismail ◽  
Syahrul Imran ◽  
Muhammad Naseem Khan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Indole Derivatives ◽  
Molecular Docking Study ◽  
Inhibitory Potential

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

2019 ◽  
Vol 92 ◽  
pp. 103284 ◽  
Author(s):  
Fazal Rahim ◽  
Sundas Tariq ◽  
Muhammad Taha ◽  
Hayat Ullah ◽  
Khalid Zaman ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Inhibitory Potential

scholarly journals Synthesis of Thymidine Phosphorylase Inhibitor Based on Quinoxaline Derivatives and Their Molecular Docking Study

Molecules ◽  
2019 ◽  
Vol 24 (6) ◽  
pp. 1002 ◽  
Author(s):  
Noor Almandil ◽  
Muhammad Taha ◽  
Rai Farooq ◽  
Amani Alhibshi ◽  
Mohamed Ibrahim ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Thymidine Phosphorylase ◽  
Docking Study ◽  
Docking Studies ◽  
Molecular Docking Study ◽  
Substitution Pattern ◽  
Structure Activity ◽  
Ic50 Value ◽  
Quinoxaline Derivatives ◽  
Better Than

We have synthesized quinoxaline analogs (1–25), characterized by 1H-NMR and HREI-MS and evaluated for thymidine phosphorylase inhibition. Among the series, nineteen analogs showed better inhibition when compared with the standard inhibitor 7-Deazaxanthine (IC50 = 38.68 ± 4.42 µM). The most potent compound among the series is analog 25 with IC50 value 3.20 ± 0.10 µM. Sixteen analogs 1, 2, 3, 4, 5, 6, 7, 12, 13, 14, 15, 16, 17, 18, 21 and 24 showed outstanding inhibition which is many folds better than the standard 7-Deazaxanthine. Two analogs 8 and 9 showed moderate inhibition. A structure-activity relationship has been established mainly based upon the substitution pattern on the phenyl ring. The binding interactions of the active compounds were confirmed through molecular docking studies.

scholarly journals 2,4-dinitrophenyl hydrazone derivatives as potent of alpha amylase inhibitors

2020 ◽  
Vol 10 (2) ◽  
pp. 5217-5223
Keyword(s):  
Aromatic Aldehydes ◽  
Docking Study ◽  
Alpha Amylase ◽  
Operating Environment ◽  
Molecular Docking Study ◽  
Aliphatic Aldehydes ◽  
Inhibitory Potential ◽  
Amylase Inhibitors ◽  
Derivatives Of ◽  
Standard Software

Our current attempt was made to synthesize a new 2,4-dinitrophenyl hydrazone derivatives (1–13) compounds and explored their alpha amylase inhibitory potential. The thirteen new derivatives of 2,4-dinitrophenyl hydrazone (1–13) were achieved from the reaction of aliphatic aldehydes and aromatic aldehydes with dinitrophenyl hydrazine in methanol under reflux in the presence of catalyst used acetic acid. The molecular docking study was examined through standard software MOE (Molecular Operating Environment). The result of docking shown that compounds in the catalytic site of enzyme is more potentially active for binding and arrangement. Our results predict compound 12 IC50 =16.42 µg/mL, 5 IC50 =12.16µg/mL, and 6 IC50 =15.03µg/mL more potent and excellent inhibitor than a standard acarbose IC50 = 42.47µg/mL for alpha amylase. It’s concluded that compounds (1–13) can provide us a pathway for new antidiabetic drugs in the market the further analysis and exploration of these compound is important and valuable.

scholarly journals Identification of Bioactive Phytoconstituents from the Plant Euphorbia hirta as Potential Inhibitor of SARS-CoV-2: an In-Silico Approach

2021 ◽  
Vol 12 (2) ◽  
pp. 1385-1396
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Biological Activities ◽  
Specific Treatment ◽  
Docking Study ◽  
Docking Studies ◽  
Molecular Docking Study ◽  
Standard Drug ◽  
Euphorbia Hirta ◽  
Main Protease

Currently, the entire globe is under the deadliest pandemic of Covid-19 caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). At present, no specific treatment is available to combat COVID-19 infection. Euphorbia hirta (Euphorbiaceae) have been reported for a variety of biological activities, including antiviral. The present investigation aimed to identify potential phytoconstituents of the plant E. hirta from the category flavonoids and coumarins against the SARS-CoV-2 using in silico approach. The molecular docking studies were performed using two different targets of SARS-CoV-2, namely Main protease (Mpro; PDB ID: 6M2N) and RNA-dependent RNA polymerase (RdRp; PDB ID: 7BW4). Based on the molecular docking study in comparison with standard drug, four compounds, namely Euphrobianin, Quercetin, 3-o-alpha-rhamnoside, Isoquercitrin, and rutin, were screened against the target Mpro. Three phytoconstituents, euphorbianin, myricetin, and rutin, were screened against the target RdRp. In the in silico toxicity studies of screened phytoconstituents, except myrectin all were predicted safe. Results of euphorbianin and rutin were found more interesting as both compounds had high binding affinity against both targets. Finally, we want to conclude that euphrobianin, quercetin 3-o-alpha-rhamnoside, isoquercitrin, and rutin could be further explored rapidly as they may have the potential to fight against COVID-19.

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