Design, synthesis, in vitro determination and molecular docking studies of 4-(1-(tert-butyl)-3-phenyl-1H-pyrazol-4-yl) pyridine derivatives with terminal sulfonamide derivatives in LPS-induced RAW264.7 macrophage cells

A series of benzimidazolyl-1,3,4-oxadiazoles (7a-k) were synthesized and evaluated for in vitro anticancer activity against HeLa, MCF7, A549, and HEK293 cell lines. The results indicate that compounds 7b, 7j and 7k have shown excellent anticancer activity and while most of the compounds were non toxic to normal HEK293 cell lines. Molecular docking results of the synthesized compounds with the target Pin1 protein were also discussed.

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Pyrazolobenzothiazine-based carbothioamides as new structural leads for the inhibition of monoamine oxidases: design, synthesis, in vitro bioevaluation and molecular docking studies

MedChemComm ◽

10.1039/c6md00570e ◽

2017 ◽

Vol 8 (2) ◽

pp. 452-464 ◽

Cited By ~ 10

Author(s):

Syed Mobasher Ali Abid ◽

Sana Aslam ◽

Sumera Zaib ◽

Syeda Mahwish Bakht ◽

Matloob Ahmad ◽

...

Keyword(s):

Molecular Docking ◽

Active Site ◽

Potent Inhibitor ◽

Binding Mode ◽

Docking Studies ◽

Design Synthesis ◽

Molecular Docking Studies ◽

Monoamine Oxidases ◽

Mao B

Binding mode of potent inhibitor (green) & cognate ligand (pink) in the active site of MAO-B.

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Design, Synthesis, In vitro Biological Evaluation, and Molecular Docking Studies of a Series of p-Toluene Sulfonylurea-Based Hybrids as a New Class of α-Glucosidase Inhibitors

Frontiers in Pharmacology ◽

10.3389/conf.fphar.2019.63.00023 ◽

2019 ◽

Vol 10 ◽

Author(s):

Vasudeva Rao Avupati ◽

Yap Sheng ◽

Diong Cyrus ◽

Wong Feng ◽

Mallikarjuna Rao Pichika

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Biological Evaluation ◽

Design Synthesis ◽

Molecular Docking Studies ◽

New Class ◽

Glucosidase Inhibitors

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Synthesis and In-silico identification of new bioactive 1,3,4-oxadiazole tagged 2,3-dihydroimidazo[1,2-a]pyridine derivatives

Current Bioactive Compounds ◽

10.2174/1573407216999200625222014 ◽

2020 ◽

Vol 16 ◽

Author(s):

Bhagwat S. Jadhav ◽

Vipul P. Purohit ◽

Ramesh S. Yamgar ◽

Rajesh S. Kenny ◽

Suraj N. Mali ◽

...

Keyword(s):

Molecular Docking ◽

Anticancer Activity ◽

In Silico ◽

Antitubercular Activity ◽

Docking Studies ◽

Pyridine Derivatives ◽

Molecular Docking Studies ◽

New Class ◽

In Silico Molecular Docking

Background: Tuberculosis (TB) continues to be the most threatening cause of death in recent years. There is urgent need of search more potent, less toxic antitubercular agents. Methods: A set of five new 1,3,4-oxadiazolyl-imidazo-1,2-pyridine derivatives (4a-4e) was synthesized and screened invitro for their antibacterial activity against Mycobacterium tuberculosis (H37 RV strain) ATCC No-27294. Results: Compound 4b displayed potent antitubercular activity at MIC 6.25 µg/mL. In-silico molecular docking studies were performed for evaluation of the binding patterns of compounds 4a-4e in the binding site of proteins like, Pantothenate synthatase and enoyl acyl reductase inhibitor. The outcomes of the in- vitro antitubercular studies were in well agreement with the molecular docking studies. These newly synthesized compounds were found to have good ADMET profile. We also explored possible anticancer activity using in-silico methods. Conclusion: These results shows that readily synthesized 1,3,4-oxadiazolyl-imidazo-1,2-pyridine derivatives (4a-4e) are attracting new class of potent anti-TB targets as well as possible anticancer activity that worth additional opportunities for improvements.

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Design, synthesis, molecular docking studies and in vitro screening of ethyl 4-(3-benzoylthioureido) benzoates as urease inhibitors

Bioorganic Chemistry ◽

10.1016/j.bioorg.2013.10.001 ◽

2014 ◽

Vol 52 ◽

pp. 1-7 ◽

Cited By ~ 25

Author(s):

Aamer Saeed ◽

Muhammad Siraj Khan ◽

Hummera Rafique ◽

Mohammad Shahid ◽

Jamshed Iqbal

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Urease Inhibitors ◽

In Vitro Screening ◽

Design Synthesis ◽

Molecular Docking Studies

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Design, Synthesis, Antioxidant, Anti-inflammatory Activity and Molecular Docking Studies of Novel 3,4,5-Trisubstituted-1,2,4-Triazole Derivatives Bearing Benzimidazole Moiety

Letters in Organic Chemistry ◽

10.2174/1570178617999201014164403 ◽

2020 ◽

Vol 17 ◽

Author(s):

Ramamurthy Katikireddy ◽

Ramu Kakkerla ◽

M.P.S. Murali Krishna ◽

Gandamalla Durgaiah ◽

Narasimha Reddy Yellu

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Biological Data ◽

Inflammatory Activity ◽

Design Synthesis ◽

Molecular Docking Studies ◽

Cox 2 ◽

Anti Inflammatory

: 5-(7-Methyl-2-propyl-1H-benzo[d]imidazol-5-yl)-4-phenyl-4H-1,2,4-triazole-3-thiols(6a-i) have been synthesized from key intermediate 7-methyl-2-propyl-1H-benzo[d]imidazole-5-carbohydrazide(3). The hydrazide was treated with different aryl isothiocyanatesto give corresponding thiosemicarbazone derivatives, which underwent cyclization in 4N sodium hydroxide to affordcorresponding title compound. All the compounds evaluated for their in vitro antioxidant and in vivo anti-inflammatory activity. From the results, compounds 6b and 6e have shown potential antioxidant and anti-inflammatory activity. The biological data was further supported by molecular docking studies, which revealed the binding pattern and the affinity of the molecules in the active site of COX-2.

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