Design, synthesis, in vitro antiproliferative activity properties, quantum chemical and molecular docking studies of novel Schiff bases incorporating pyrimidine nucleus

2022 ◽  
pp. 132421
Author(s):  
Mahmut Devim ◽  
Senem Akkoç ◽  
Celal Tuğrul Zeyrek ◽  
Halime Güzin Aslan ◽  
Zülbiye Kökbudak
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Antiproliferative Activity ◽  
Quantum Chemical ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies

Bisbenzoxazole Derivatives: Design, Synthesis, in Vitro Antimicrobial, Antiproliferative Activity, and Molecular Docking Studies

2020 ◽  
pp. 1-20
Author(s):  
Ronak Haj Ersan ◽  
Mehmet Abdullah Alagoz ◽  
Aylin Dogen ◽  
Nizami Duran ◽  
Serdar Burmaoglu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antiproliferative Activity ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies

Antioxidant, antimicrobial, and molecular docking studies of novel chalcones and Schiff bases bearing 1, 4-naphthoquinone moiety

2021 ◽  
Vol 19 ◽  
Author(s):  
Nadia Ali Ahmed Elkanzi ◽  
Hajer Hrichi ◽  
Rania B. Bakr
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Active Sites ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Antimicrobial Compounds ◽  
Molecular Docking Studies ◽  
Fungal Strains ◽  
Chemical Structures

Background: The 1,4-naphthoquinone ring has attracted prominent interest in the field of medicinal chemistry due to its potent pharmacological activity as antioxidant, antibacterial, antifungal, and anticancer. Objective: Herein, a series of new Schiff bases (4-6) and chalcones (8a-c & 9a-d) bearing 1,4-naphthoquinone moiety were synthesized in good yields and were subjected to in-vitro antimicrobial, antioxidant, and molecular docking testing. Methods: A facile protocol has been described in this study for the synthesis of new derivatives (4-7, 8a-c, and 9a-d) bearing 1,4-naphthoquinone moiety. The chemical structures of all the synthesized compounds were identified by 1H-NMR, 13C-NMR, MS, and elemental analyses. Moreover, these derivatives were assessed for their in-vitro antimicrobial activity against gram-positive, gram-negative bacteria, and fungal strains. Further studies were conducted to test their antioxidant activity using DPPH (2,2-diphenyl-1-picrylhydrazyl) scavenging assay. Molecular docking studies were realized to identify the most likely interactions of the novel compounds within the protein receptor. Results: The antimicrobial results showed that most of the compounds displayed good efficacy against both bacterial and fungal strains. The antioxidant study revealed that compounds 9d, 9a, 9b, 8c, and 6 exhibited the highest radical scavenging activity. Docking studies of the most active antimicrobial compounds within GLN- 6-P, recorded good scores with several binding interactions with the active sites. Conclusion: Based on the obtained results, it was found that compounds 8b, 9b, and 9c displayed the highest activity against both bacterial and fungal strains. The obtained findings from the DPPH radical scavenging method revealed that compounds 9d and 9a exhibited the strongest scavenging potential. The molecular docking studies proved that the most active antimicrobial compounds 8b, 9b and 9c displayed the highest energy binding scores within the glucosamine-6-phosphate synthase (GlcN-6-P) active site.

Design, synthesis, in-vitro evaluation and molecular docking studies of novel indole derivatives as inhibitors of SIRT1 and SIRT2

2019 ◽  
Vol 92 ◽  
pp. 103281 ◽  
Author(s):  
Ramu Manjula ◽  
Nikhila Gokhale ◽  
Sruthi Unni ◽  
Prashant Deshmukh ◽  
Rajkumar Reddyrajula ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Indole Derivatives ◽  
Design Synthesis ◽  
In Vitro Evaluation ◽  
Molecular Docking Studies

Design, Synthesis, Anticancer Activity and Molecular Docking Studies of 2,5-Disubstituted-1,3,4-Oxadiazoles Containing Benzimidazole Moiety

2020 ◽  
Vol 17 (12) ◽  
pp. 959-968
Author(s):  
Ramamurthy Katikireddy ◽  
Ramu Kakkerla ◽  
M.P.S. Murali Krishna ◽  
Gandamalla Durgaiah ◽  
Y.N. Reddy
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Cell Lines ◽  
Hek293 Cell ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies ◽  
Pin1 Protein

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.

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

MedChemComm ◽  
2017 ◽  
Vol 8 (2) ◽  
pp. 452-464 ◽  
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.

Synthesis, quantum chemical, in vitro acetyl cholinesterase inhibition and molecular docking studies of four new coumarin based pyrazolylthiazole nuclei

2018 ◽  
Vol 1168 ◽  
pp. 175-186 ◽  
Author(s):  
Murtaza Madni ◽  
Muhammad Naeem Ahmed ◽  
Shahid Hameed ◽  
Syed Wadood Ali Shah ◽  
Umer Rashid ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Quantum Chemical ◽  
Docking Studies ◽  
Cholinesterase Inhibition ◽  
Acetyl Cholinesterase ◽  
Molecular Docking Studies

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

2014 ◽  
Vol 52 ◽  
pp. 1-7 ◽  
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

Isatin based Schiff bases as inhibitors of α-glucosidase: Synthesis, characterization, in vitro evaluation and molecular docking studies

2015 ◽  
Vol 60 ◽  
pp. 42-48 ◽  
Author(s):  
Fazal Rahim ◽  
Fazal Malik ◽  
Hayat Ullah ◽  
Abdul Wadood ◽  
Fahad Khan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Docking Studies ◽  
In Vitro Evaluation ◽  
Molecular Docking Studies
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