Omputational Study of Cyclic Derivatives From Pyridine-4-carboxylic Acid as Potential Anti-tb Agents
Year: 2022
Type: article
Abstract: ABSTRACT Mycobacterium tuberculosis, the causative agent of tuberculosis (TB), is a remarkably successful pathogen that has latently infected a third of the world population. The objective is to model new molecular scaffolds by re- engineering and repositioning old drug families. Existing TB drugs isoniazid, thioamides belonging to the class of pyridine 4-carboxylic acid were substituted with an allyl or Propargylic groups at 2,6 positions. Molecular modeling tool is used to check and compare the structure and stability of existing TB drugs isoniazid, thioamides along with newly proposed molecules 2-Allyl Isoniazid, 2-Propargyl Isoniazid and 6-Alloyl Thioamides. Semi-empirical methods belonging to NDDO (neglect of double differential overlap) approximation have been used to study the stabilities of proposed molecules. The energy difference between the molecular orbitals HOMO and LUMO is in very good agreement with UV spectral data. This study concludes that these molecules can act as potent drugs to cure Tuberculosis. Further they can be synthesized and their biological activity can be studied for new drug development.
Authors: Kandukuri Usha Rani, Padmavathi, D.A
Institutions: Government of Andhra Pradesh, Osmania University
Language: English
Subfield: Drug Discovery
Domain: Life Sciences
Open Access status: green
OpenAlex ID: W4306195354