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Updated: Jan 31, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Non Nucleoside Reverse Transcriptase Inhibitors, Molecular Docking Studies and Antitubercular Activity of
Trupti S Chitre1, Shital M Patil1, Anagha G Sujalegaonkar1
1Department of Pharmaceutical Chemistry, All India Shri Shivaji Memorial Society's College of Pharmacy, Kennedy Road, Near R.T.O., Pune-411001, M.S., India.
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.
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