“ Zeolite ( Y‐H ) based green synthesis, antimicrobial activity, and molecular docking studies of imidazole bearing oxydibenzene hybrid molecules”

2021 ◽  
Author(s):  
Nisheeth C. Desai ◽  
Abhay S. Maheta ◽  
Aratiba M. Jethawa ◽  
Unnat P. Pandit ◽  
Iqrar Ahmad ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Green Synthesis ◽  
Zeolite Y ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Hybrid Molecules

TiO2-SO42- Catalyzed Synthesis and Antimicrobial Activity / Molecular Docking Studies of β-Indolylnitroalkanes

2016 ◽  
Vol 19 (4) ◽  
pp. 290-297 ◽  
Author(s):  
Sarva Santhisudha ◽  
Soora Harinath Jayaprakash ◽  
Gundluru Mohan ◽  
Yellapu Nanda Kumar ◽  
Vaithiyanathan Suganthi ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Novel Quinazolin-2,4-Dione Hybrid Molecules as Possible Inhibitors Against Malaria: Synthesis and in silico Molecular Docking Studies

2020 ◽  
Vol 7 ◽  
Author(s):  
Aboubakr Haredi Abdelmonsef ◽  
Mahmoud Eldeeb Mohamed ◽  
Mohamed El-Naggar ◽  
Hussain Temairk ◽  
Ahmed Mohamed Mosallam
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Hybrid Molecules ◽  
In Silico Molecular Docking

Green synthesis, antibacterial, antiviral and molecular docking studies of α-aminophosphonates

2020 ◽  
Vol 50 (17) ◽  
pp. 2655-2672
Author(s):  
Sreelakshmi Poola ◽  
Saichaithanya Nagaripati ◽  
Sreekanth Tellamekala ◽  
Venkataramaiah Chintha ◽  
Peddanna Kotha ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Green Synthesis ◽  
Docking Studies ◽  
Molecular Docking Studies

rGO‐SO 3 H Catalysed Green Synthesis of Fluoro‐Substituted Aminomethylene Bisphosphonates and their Anticancer, Molecular Docking studies

2019 ◽  
Vol 4 (44) ◽  
pp. 13006-13011 ◽  
Author(s):  
Murali Sudileti ◽  
Saichaithanya Nagaripati ◽  
Mohan Gundluru ◽  
Venkataramaiah Chintha ◽  
Saikiran Aita ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Green Synthesis ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Synthesis, characterization, antimicrobial activity and molecular docking studies of combined pyrazol-barbituric acid pharmacophores

2016 ◽  
Vol 15 (10) ◽  
pp. 2197 ◽  
Author(s):  
Assem Barakat ◽  
Bandar M. Al-Qahtani ◽  
Abdullah M. Al-Majid ◽  
M. Ali Mohammed Rafi Shaik ◽  
Mohamed H.M. Al-Agamy ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Barbituric Acid ◽  
Docking Studies ◽  
Molecular Docking Studies

Green Synthesis, Biological Activity Evaluation, and Molecular Docking Studies of Aryl Alkylidene 2, 4-thiazolidinedione and Rhodanine Derivatives as Antimicrobial Agents

2020 ◽  
Vol 22 (10) ◽  
pp. 716-727
Author(s):  
Malihe Akhavan ◽  
Naser Foroughifar ◽  
Hoda Pasdar ◽  
Ahmadreza Bekhradnia
Keyword(s):  
Antimicrobial Activity ◽  
Free Energy ◽  
Molecular Docking ◽  
Heterocyclic Compounds ◽  
Antimicrobial Agents ◽  
Binding Free Energy ◽  
Docking Studies ◽  
Solvent Free ◽  
Gram Negative ◽  
Molecular Docking Studies

Aim and Objective: The magic scaffolds rhodanine and thiazolidine are very important heterocyclic compounds in drug design and discovery. Those are important heterocyclic compounds that have attracted a great deal of attention due to the fact that they exhibit a variety of bioactivities including antibacterial, antifungal, antiviral, antimalarial, and anti-inflammatory activities. These agents often exhibit selective toxicity. The goal of this study was molecular docking, green and solvent-free efficient synthesis of a new series of hetero/aromatic substituted rhodanine and thiazolidine analogues and then investigation of their antimicrobial activity. Materials and Methods: To a mixture of TZD or rhodanine (1 mmol) in the presence of ionic liquid ChCl/urea, various aldehyde (1 mmol) was added. After completion of the reaction, obtained crude compound was collected by filtration and products were recrystallized from ethanol. The binding-free energy between all synthesized compounds with 3EEJ protein (C. glabrata enzyme) were obtained by molecular docking studies. These compounds were evaluated using microdilution method against (ATCC 6538) and (ATCC 12228) Gram-negative, (ATCC 8739) and (ATCC 9027) as Gram-positive and (ATCC 1012), (ATCC 339), C. (ATCC 1057), (ATCC 503), (ATCC 340) and (ATCC 194) as fungi. Results: All of the acceptable products were determined by 1H NMR, 13C NMR, Mas and FT-IR spectroscopy. The binding-free energy between compounds 10a and 10b with 3EEJ protein were found to be -8.08 kcal/mol and -8.15 kcal/mol, respectively. These compounds having a heteroaromatic ring attached to the TZD or rhodanine core showed excellent antimicrobial activity with MIC values of 0.25-8 μg/mL (compound 10a) and 0.5-16 μg/mL (compound 10b) against the most tested fungi strains, Gram-positive and Gram-negative bacteria. Conclusion: A convenient and rapid method has been developed for the synthesis of rhodanine and thiazolidine-2,4-dione (TZD) derivatives as efficient antimicrobial agents using a Deep Eutectic Ionic Liquids (DEILs) choline chloride urea under solvent-free condition. Among the newly synthesized compounds, (Z)-5-((quinoxalin-3-yl) methylene) thiazolidine-2, 4-dione (10a) and (Z)- 5- ((quinoxalin-3-yl) methylene)-2-thioxothiazolidin-one (10b) exerted the promising effect and these compounds can be considered to be further probed as inhibitors of cgDHFR enzyme.

Novel Pyrazolyl Benzoxazole Conjugates: Design, Synthesis, Molecular Docking Studies and in vitro Anticancer Activities

2019 ◽  
Vol 16 (8) ◽  
pp. 619-626
Author(s):  
Arunkumar Thiriveedhi ◽  
Ratnakaram Venkata Nadh ◽  
Navuluri Srinivasu ◽  
Narayana Murthy Ganta
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Cell Lines ◽  
Cancer Cell ◽  
Docking Studies ◽  
Anticancer Activities ◽  
Molecular Docking Studies ◽  
Hybrid Molecules ◽  
Mcf 7

Nowadays, hybrid drugs have gained a significant role in the treatment of different health problems. Most of the hybrid molecules with different heterocyclic moieties were proved to be potent anti-tumor agents in cancer chemotherapy. Hence, the present study is aimed at the evaluation of in vitro anticancer activity of novel hybrid molecules (pyrazolyl benzoxazole conjugates) and to investigate their anticancer activity by molecular docking studies. Designed, synthesized and characterized the novel pyrazolyl benzoxazole conjugates. Anticancer activity of these compounds was determined by SRB assay. Then molecular docking studies were carried out against proto-oncogene tyrosine-protein kinase (ATP-Src, PDB: 2BDF), a putative target for cancer. All the synthesized compound derivatives were evaluated against MCF-7, KB, Hop62 and A549 cancer cell lines. Compounds 9b and 9c exhibited excellent anticancer activities with GI50 values of <0.1 µM against MCF-7 and A549 cell lines. Compound 9e exhibited good antitumor activity on MCF-7 and A-549 with GI50 values of 0.12 µM and 0.19 µM respectively. Compound 9g showed better anticancer activity on A-549 cancer cell line with GI50 of 0.34 µM. The two-hybrid molecules 9b and 9c are found to be comparably potent with the standard drug doxorubicin and may act as drug lead compounds in medicinal chemistry aspect. The present docking investigation proved that having benzoxazole of compound 9c at the position of benzofuran of reference compound (N-acetyl pyrazoline derivative) might be valid for contributing to anti-cancer activity.

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