Potential Fluorinated Anti‐MRSA thiazolidinone derivatives with antibacterial, antitubercular activity and molecular docking studies

2021 ◽  
Author(s):  
Boja Poojary ◽  
Vasantha Kumar ◽  
Premalatha S ◽  
H.S Arunodaya ◽  
Sharatha Chandra ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antitubercular Activity ◽  
Docking Studies ◽  
Molecular Docking Studies

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

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.

scholarly journals Synthesis, Molecular Docking, and Evaluation of Triazole and Chalcone Conjugate As Antitubercular Agent

2021 ◽  
Author(s):  
Harpreet Kaur ◽  
Rakesh Singh ◽  
Rishi kant
Keyword(s):  
Molecular Docking ◽  
Synergistic Effect ◽  
Click Chemistry ◽  
Bioactive Compounds ◽  
Antitubercular Activity ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Good Congruence

Abstract The aim of this work was to be combine two pharmocophoric nuclei viz, triazole and chalcone and evaluate their antitubercular activity. Propargylated vanillin was condensed with differently substituted acetophenones to produce various chalcones (3a-c). Propargyl chalcones were then made to react with benzyl azides (2a-d) using the technique of Click chemistry and this reaction yielded triazole-chalcone hybrids (4a-l) in good yields, ranged from 34 to 93%. These hybrids were evaluated for their antitubercular activity, from the results it was found that triazole and chalcone on combination exhibited enhanced bioactivity thereby supported the theory of synergistic effect. The conjugate 4a and 4f were found to be most potent with MIC of 1.6 µg/ml. Molecular docking studies of bioactive compounds were in good congruence with in-vitro studies.

Non Nucleoside Reverse Transcriptase Inhibitors, Molecular Docking Studies and Antitubercular Activity of Thiazolidin-4-one Derivatives

2019 ◽  
Vol 15 (5) ◽  
pp. 433-444
Author(s):  
Trupti S. Chitre ◽  
Shital M. Patil ◽  
Anagha G. Sujalegaonkar ◽  
Kalyani D. Asgaonkar ◽  
Vijay M. Khedkar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antitubercular Activity ◽  
Docking Studies ◽  
Significant Activity ◽  
Molecular Docking Studies ◽  
Global Challenge ◽  
Control Drug ◽  
Ic50 Values ◽  
Immunodeficiency Syndrome ◽  
Hiv 1

Background:: Management of Co-existence of Acquired immunodeficiency syndrome and Tuberculosis has become a global challenge due to the emergence of resistant strains and pill burden. Objective: : Hence the aim of the present work was to design and evaluate compounds for their dual activity on HIV-1 and Tuberculosis (TB). Methods: : A series of seven, novel Thiazolidin-4-one derivatives were synthesized and evaluated for their anti-HIV and anti-tubercular activity along with Molecular docking studies. All the seven compounds displayed promising activity against the replication of HIV-1 in cell-based assays. The four most active compounds were further evaluated against X4 tropic HIV-1UG070 and R5 tropic HIV-1VB59 primary isolates. The binding affinity of all the designed compounds for HIV-RT and Mycobacterium tuberculosis Enol Reductase (MTB InhA) was gauged by molecular docking studies which revealed crucial thermodynamic interactions governing their binding. Results:: The CC50 values for the test compounds were in the range of, 15.08-34.9 μg/ml, while the IC50 values were in the range of 16.1-27.13(UG070; X4) and 12.03-23.64 (VB59; R5) μg/ml. The control drug Nevirapine (NVP) exhibited CC50 value of 77.13 μg/ml and IC50 value of 0.03 μg/ml. Amongst all these compounds, compound number 3 showed significant activity with a TI value of 2.167 and 2.678 against the HIV-1 X4 and the R5 tropic virus respectively. In anti-mycobacterial screening, the compounds proved effective in inhibiting the growth of both log phase and starved MTB cultures. Conclusion: : Compound 3 has been found to be active against HIV-1 as well as MTB.

Benzofuran-oxadiazole hybrids: Design, synthesis, antitubercular activity and molecular docking studies

2019 ◽  
Vol 19 ◽  
pp. 100178 ◽  
Author(s):  
Veerabhadrayya S. Negalurmath ◽  
Sathish Kumar Boda ◽  
Obelannavar Kotresh ◽  
P.V. Anantha Lakshmi ◽  
Mahantesha Basanagouda
Keyword(s):  
Molecular Docking ◽  
Antitubercular Activity ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies

scholarly journals Design, Synthesis, Molecular Docking Studies and Antitubercular Evaluation of Hexahydroquinolin-2-yl Benzamide Derivatives

2021 ◽  
Vol 33 (8) ◽  
pp. 1923-1928
Author(s):  
N. Raghavendra Babu ◽  
G.S.N. Koteswara Rao ◽  
Rajasekhar Reddy Alavala ◽  
P.S. Lakshmi Soukya
Keyword(s):  
Molecular Docking ◽  
Antitubercular Activity ◽  
Docking Studies ◽  
Significant Activity ◽  
Design Synthesis ◽  
Molecular Docking Studies ◽  
Zebrafish Larvae ◽  
H37rv Strain ◽  
Target Dna ◽  
Benzamide Derivatives

A new series of hexahydroquinolin-2-yl benzamide derivatives (BZ1-10) were designed and synthesized. The synthesized compounds were characterized by 1H NMR, IR and ESI-MS spectra and also subjected for molecular docking studies with the target DNA gyrase enzyme (PBD ID: 4B6C). The molecular docking results of synthesized derivatives indicated the best docking score of -5.105 and -5.02 for BZ9 and BZ4, respectively. All the synthesized compounds were screened for antitubercular activity against H37RV strain, among all, two compounds exhibited significant activity at 12.5 μg/mL and 25 μg/mL concentrations. Thus, the MIC values are in between range of 12.5 and 6.25 μg/mL concentrations. The teratogenicity assay of synthesized compounds was performed in zebrafish larvae, out of the ten compounds, BZ4, BZ6 and BZ8 compounds were found to safer at 0.5 μM concentration without any abnormalities.

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