Priyanka Bajpai: Goel Institute of Pharmacy and Sciences, Lucknow, Uttar Pradesh, India.
Ankit Kumar Singh: Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Ghudda, Bathinda, India. ORCID
Shivanada Kandagalla: Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, Russia. ORCID
Phool Chandra: Teerthanker Mahaveer College of Pharmacy, Teerthanker Mahaveer University, Moradabad, India.
Vimlendu Kumar Sah: Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Ghudda, Bathinda, India.
Pradeep Kumar: Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Ghudda, Bathinda, India. ORCID
Maria Grishina: Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, Russia. ORCID
Om Prakash Verma: Goel Institute of Pharmacy and Sciences, Lucknow, Uttar Pradesh, India.
Prateek Pathak: Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, Russia. ORCID
Tuberculosis (TB) is a treatable contagious disease that continuously kills approximately 2 million people yearly. Different oxazoline/amide derivatives were synthesized, and their anti-tuberculosis activity was performed against different strains of Mtb. This study designed the anti-Mtb compounds based on amide and oxazoline, two different structural moieties. The compounds were further synthesized and characterized by spectral techniques. Their anti-Tb activity was evaluated against strain (: H37Rv). Selectivity and binding affinity of all synthesized compounds (2a-2e, 3a-3e) against PanK in Mtb were investigated through molecular docking. Molecular dynamics simulation studies for the promising compounds and were performed for 100 ns. The stability of these complexes was assessed by calculating the root mean square deviation, solvent-accessible surface area, and gyration radius relative to their parent structures. Additionally, free energy of binding calculations were performed. Among all synthesized compounds, and had comparable antitubercular activity against standard drug, validated by their computational and biological study.
