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

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.

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FLAVONES AND FLAVANONES AS ACHETYLCHOLINESTERASE INHIBITORS: THE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES

Vietnam Journal of Science and Technology ◽

10.15625/2525-2518/59/4/15487 ◽

2021 ◽

Vol 59 (4) ◽

pp. 441

Author(s):

Hoàng Thị Kim Dung ◽

Hoang-Phuc Nguyen ◽

Thi-Kim-Chi Huynh

Keyword(s):

Molecular Docking ◽

Docking Study ◽

Docking Studies ◽

Activity Relationship ◽

Binding Modes ◽

Flower Buds ◽

Molecular Docking Study ◽

Structure Activity ◽

Relationship Of ◽

Structure And Activity

Discovering and developing drugs to treat Alzheimer's disease (AD) have been a crucial target for many decades. According to a large number of later studies, acetylcholinesterase (AChE) plays an important role in AD treatment. On the other hand, flavonoids are natural compounds that possessed a wide variety of bioactivities, including the inhibitory activity on AChE. In this study, we reported the structure and activity relationship of flavone and flavanone derivatives that semi-synthesized and synthesized from flower buds of Styphnolobium japonicum (Leguminosae) and citrus peels against AChE. The results showed that the introducing of the new functional groups that leads to increasing 3-folds better AChE inhibition of compound Q2 and Q4 than that of the original. The molecular docking study was investigated in order to illuminate the experimental results and find their binding modes.

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Naturally Occurring Anthraquinones as Potential Inhibitors of SARS-CoV-2 Main Protease: A Molecular Docking Study

10.26434/chemrxiv.12245270.v1 ◽

2020 ◽

Author(s):

Sourav Das ◽

Atanu Singha Roy

Keyword(s):

Molecular Docking ◽

Drug Targets ◽

Docking Study ◽

Docking Studies ◽

World Health ◽

Molecular Docking Study ◽

Inhibitory Potential ◽

Novel Coronavirus ◽

Health Organization ◽

Potential Inhibitors

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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Molecular Docking Studies of α-Pyrone Derivatives Isolated from Alternaria phragmospora as CRM1 Inhibitors

10.20944/preprints202009.0689.v1 ◽

2020 ◽

Author(s):

Ahmed Metwaly ◽

Ibrahim Eissa ◽

Ahmad Mostafa

Keyword(s):

Amino Acids ◽

Molecular Docking ◽

Chromosome Region ◽

Docking Study ◽

Docking Studies ◽

Molecular Docking Study ◽

Chemically Modified ◽

Structure Activity ◽

Modes Of Interaction ◽

Chromosome Region Maintenance

Some α-Pyrone derivatives isolated from Alternaria phragmospora fungus showed promising anti leukemic activities, while others were inactive. CRM1/XPO1 (chromosome region maintenance 1 protein, also called exportin1 or PO1 in humans) has been chosen as a target for antileukemic molecular docking study for those compounds to understand their modes of interaction and structure activity relationships. The results showed that two (2 and 4), out of six, natural α-Pyrone derivatives exhibited well-established interactions with the amino acids of the receptor, which was in agreement with the experimental anti-leukemic results of these compounds. Moreover, twenty hypothetical chemically modified α-Pyrone derivatives (7-27) have been designed. Compounds 7, 8, 22 and 24 showed more efficient docking properties than the previously considered natural compounds.

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Cell adhesion inhibitory activity of (d)-corynoline, a hexahydrobenzo[c]phenanthridine-type alkaloid, and its structure–activity relationship, studied by X-ray crystal structure analysis and molecular docking study

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2004.10.065 ◽

2005 ◽

Vol 13 (5) ◽

pp. 1867-1872 ◽

Cited By ~ 30

Author(s):

Miyoko Kamigauchi ◽

Yuko Noda ◽

Jujiro Nishijo ◽

Katsuhide Iwasaki ◽

Kenji Tobetto ◽

...

Keyword(s):

Crystal Structure ◽

Cell Adhesion ◽

Molecular Docking ◽

Structure Analysis ◽

Inhibitory Activity ◽

Docking Study ◽

Crystal Structure Analysis ◽

Molecular Docking Study ◽

X Ray ◽

Structure Activity

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Naturally Occurring Anthraquinones as Potential Inhibitors of SARS-CoV-2 Main Protease: A Molecular Docking Study

10.26434/chemrxiv.12245270 ◽

2020 ◽

Author(s):

Sourav Das ◽

Atanu Singha Roy

Keyword(s):

Molecular Docking ◽

Drug Targets ◽

Docking Study ◽

Docking Studies ◽

World Health ◽

Molecular Docking Study ◽

Inhibitory Potential ◽

Novel Coronavirus ◽

Health Organization ◽

Potential Inhibitors

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 Chromen-4-One-Oxadiazole Substituted Analogs as Potent β-Glucuronidase Inhibitors

Molecules ◽

10.3390/molecules24081528 ◽

2019 ◽

Vol 24 (8) ◽

pp. 1528 ◽

Cited By ~ 3

Author(s):

Muhammad Taha ◽

Fazal Rahim ◽

Muhammad Ali ◽

Muhammad Naseem Khan ◽

Mohammed A. Alqahtani ◽

...

Keyword(s):

Molecular Docking ◽

Active Site ◽

Inhibitory Activity ◽

Docking Studies ◽

Activity Relationship ◽

Variable Degree ◽

Binding Interaction ◽

Molecular Docking Studies ◽

Structure Activity ◽

Ic50 Values

Chromen-4-one substituted oxadiazole analogs 1–19 have been synthesized, characterized and evaluated for β-glucuronidase inhibition. All analogs exhibited a variable degree of β-glucuronidase inhibitory activity with IC50 values ranging in between 0.8 ± 0.1–42.3 ± 0.8 μM when compared with the standard d-saccharic acid 1,4 lactone (IC50 = 48.1 ± 1.2 μM). Structure activity relationship has been established for all compounds. Molecular docking studies were performed to predict the binding interaction of the compounds with the active site of enzyme.

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

Molecules ◽

10.3390/molecules24213819 ◽

2019 ◽

Vol 24 (21) ◽

pp. 3819 ◽

Cited By ~ 2

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.

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Enhancing monoamine oxidase B inhibitory activity via chiral fluorination: Structure-activity relationship, biological evaluation, and molecular docking study

European Journal of Medicinal Chemistry ◽

10.1016/j.ejmech.2021.114025 ◽

2021 ◽

pp. 114025

Author(s):

Zhizheng Wang ◽

Chao Yi ◽

Kangzhi Chen ◽

Tao Wang ◽

Kang Deng ◽

...

Keyword(s):

Molecular Docking ◽

Monoamine Oxidase ◽

Inhibitory Activity ◽

Docking Study ◽

Structure Activity Relationship ◽

Biological Evaluation ◽

Activity Relationship ◽

Monoamine Oxidase B ◽

Molecular Docking Study ◽

Structure Activity

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

10.20944/preprints201901.0086.v1 ◽

2019 ◽

Author(s):

Noor Barak Almandil ◽

Muhammad Taha ◽

Rai Khalid 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 1HNMR 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 analog 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, 21and 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.

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