Synthesis and characterization of steroidal heterocyclic compounds, DNA condensation and molecular docking studies and their in vitro anticancer and acetylcholinesterase inhibition activities

RSC Advances ◽  
2015 ◽  
Vol 5 (93) ◽  
pp. 75964-75984 ◽  
Author(s):  
Abad Ali ◽  
Mohd Asif ◽  
Hena Khanam ◽  
Ashraf Mashrai ◽  
Mohd Asif Sherwani ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Heterocyclic Compounds ◽  
Biological Activities ◽  
Docking Studies ◽  
Dna Condensation ◽  
Acetylcholinesterase Inhibition ◽  
Synthesis And Characterization ◽  
Efficient Approach

A facile and efficient approach for the synthesis of steroidal heterocyclic compounds (4–12) has been performed. Furthermore, these newly synthesized compounds were evaluated for their various biological activities.

scholarly journals Synthesis and Biological Evaluation of Alanine Derived Bioactive p-Toluenesulphonamide Analogs

2020 ◽  
Vol 11 (4) ◽  
pp. 6449-6458
Author(s):  
Melford C Egbujor ◽  
Uchechukwu C Okoro ◽  
Samuel A Egu ◽  
Pius I Egwuatu ◽  
Florence U Eze ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antimalarial Activity ◽  
Biological Activities ◽  
Analytical Data ◽  
Antioxidant Properties ◽  
Antimicrobial Properties ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Agar Dilution

Sulphonamides and carboxamides have great pharmacological importance. The purpose of the study was to synthesize alanine-derived bioactive sulphonamides bearing carboxamides and evaluate their biological activities. The reaction of p-toluenesulphonyl chloride with L-alanine afforded compound 1, which was acetylated to obtain compound 2. The chlorination and ammonolysis of compound 2 gave the carboxamide backbone (3) which was coupled with aryl/heteroaryl halides to afford the hybrid compounds 4, 5 and 6. Structures were confirmed by FTIR, 1H-NMR, 13C-NMR spectra and elemental analytical data. The in vitro antimicrobial properties were determined by agar dilution, and the antioxidant properties were also investigated. Molecular docking interactions of the analogues were determined using PyRx. Compounds 4, 5 and 6 exhibited excellent in vitro antimicrobial properties in the range of 0.5-1.0mg/ml while compounds 1and 2 had half-maximal inhibitory concentration (IC50) of 1.11±0.15µg/ml and 1.12±0.13µg/ml respectively. For the molecular docking studies, compounds 5 and 6 displayed the best antitrypanosomal activity with binding affinities of -13.95 and -13.51kcal/mol respectively while compound 4 showed the highest in silico antimalarial activity having binding affinity of -11.95kcal/mol. All the alanine derived sulphonamides were observed to be potential antimicrobial, antioxidant, antitrypanosomal and antimalarial agents following the biological activities studies.

scholarly journals Synthesis and Characterization of Novel Schiff base Cu(II) Complexes: Antimicrobial and Molecular docking Studies

2017 ◽  
Vol 3 (2) ◽  
pp. 75-90
Author(s):  
AP Arumugam ◽  
G Elango ◽  
S Guhanathan
Keyword(s):  
Molecular Docking ◽  
Metal Complexes ◽  
Spectroscopic Data ◽  
Docking Studies ◽  
Octahedral Geometry ◽  
Synthesis And Characterization ◽  
Glutaric Anhydride ◽  
Molecular Docking Studies ◽  
Ft Ir

N2O2 type complexes of C+2uion have been synthesized by the reaction of Salicylaldehyde/ 3,4-diaminobenzophenone/ acetyl acetoneand glutaric anhydride. The ligands and respective metal complexes was established through spectroscopic data (FT-IR, UV-Vis,1H NMR and 13C NMR). They are non-electrolytic in nature as their molar conductivities (ΛM) in DMSO of 10-3 M solution from the EPR study the complexes proposed to be octahedral geometry. All the metal complexes have been screened for their antibacterial activity andthe predicted binding affinity using molecular docking studies.

Synthesis, Biological Evaluation and Molecular Modeling Studies of Novel C (7) Modified Analogues of Chrysin

2020 ◽  
Vol 17 (7) ◽  
pp. 873-883
Author(s):  
Pulabala Ramesh ◽  
Vankadari Srinivasa Rao ◽  
Puchakayala Muralidhar Reddy ◽  
Katragadda Suresh Babu ◽  
Mutheneni Srinivasa Rao
Keyword(s):  
Natural Products ◽  
Biological Activity ◽  
Molecular Docking ◽  
Biological Activities ◽  
Antimicrobial Activities ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies ◽  
Fungal Strains

Background:: Most of the currently available pharmaceutical drugs are either natural products or analogues of natural products. Flavonoids are plant based natural polyphenolic compounds which exhibit a wide range of biological activities. Chrysin, a natural flavone, exhibits several biological activities like antiallergic, anti-inflammatory and anticancer. Many efforts were made to enhance the biological activity of chrysin. In continuation of our work on synthetic modifications of chrysin, amino-alcohol containing heterocyclic moiety is linked to chrysin at C (7) position to enhance its biological activity. Methods:: A series of new C (7) modified analogues of chrysin (3a-k) have been designed and synthesized in two steps. Chrysin, on reacting with epichlorohydrin in the presence of K2CO3 in DMF gave epoxide (2) which was made to react with cyclic secondary amines in the presence of LiBr to form the designed products (3a-k). All the synthesized compounds (3a-k) were well characterized by 1H NMR, 13C NMR and mass spectral data. The synthesized analogues (3a-k) were screened for their in vitro biological activities against a panel of bacterial and fungal strains. Molecular docking studies were also performed on these compounds with E. coli FabH (1HNJ) and S. cerevisiae (5EQB) enzymes, to support the observed biological activities. Results:: A series of new 2-hydroxy 3-amino chrysin derivatives (3a-k) were synthesized in two steps, starting with chrysin and their structures were characterized by spectral analysis. In vitro biological activities of these analogues against a panel of bacterial and fungal strains indicated that some of the derivatives manifested significant activities compared to standard drugs. Molecular docking and binding energy values were also correlated with experimental antimicrobial screening results. Lipinski’s “rule of five” is also obeyed by these analogues (3a-k) and exhibit drug-likeness. Conclusion:: In the present study, a series of new C (7) modified chrysin analogues (3a-k) were synthesized and tested for their in vitro antimicrobial activities. These biological studies indicated that some of the derivatives exhibited moderate to good antimicrobial activities compared to standard drugs. Molecular docking studies performed on these compounds correlated with the experimental antimicrobial activities. The results obtained in the study will be useful in establishing new drug entities to control the pathogenic epidemics.

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