Current computer-aided drug design · 2019
Non Nucleoside Reverse Transcriptase Inhibitors, Molecular Docking Studies and Antitubercular Activity of Thiazolidin-4-one Derivatives.
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Chitre Trupti S, Patil Shital M, Sujalegaonkar Anagha G, Asgaonkar Kalyani D, Khedkar Vijay M, Garud Dinesh R, Jha Prakash C, Gaikwad Sharddha Y, Kulkarni Smita S, Choudhari Amit, Sarkar Dhiman
Аннотация
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.
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.