1. Computational investigation on the anti-tuberculosis potential of novel thiazinane derivatives.
- Author
-
Choudhury, Badruzzaman, Balamurali, M. M., and Chanda, Kaushik
- Abstract
Heterocyclic molecules, containing nitrogen, sulphur, oxygen, etc., have proven their significant roles in drug discovery. Mycobacterium tuberculosis has been one long-lasting disease for several decades and to date this disease, particularly those with multidrug resistance does not have highly efficient and potent therapeutics. The role of the methylcitrate cycle in detoxifying propionyl-CoA, a product formed from the metabolism of host cholesterol by Mtb is well known. Therefore, inhibiting key enzymes or pathways involved in this cycle could potentially influence the survival of the pathogen. Herein a small library of 16 new (Thiazinan-2-ylidene)pyridine-2-amine derivatives is investigated for their potential as anti-tuberculosis inhibitors via various computational methods like docking, dynamic simulations and ADME (absorption, distribution, metabolism and excretion). Further evaluations were carried out with online machine learning tools – mycoCSM and PAINS. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF