Docking Guided Md Simulation Study of Novel Oxazolidin-2-One Derivatives as Anti-Tubercular Activity Targeting 50s Ribosomal Subunit
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2026
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| _version_ | 1866901269436694528 |
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| author | M. Sathish*, Chethna Jain C., Deepika S., Dharshini G. |
| author_facet | M. Sathish*, Chethna Jain C., Deepika S., Dharshini G. |
| contents | <p><span lang="EN-US">Tuberculosis remains one of the major global threats to human population due to complications such as presence of multi drug resistant strains of mycobacterium tuberculosis, toxicity and poor tolerability of traditional first line anti-tubercular drugs [1,2]. Oxazolidinone are five membered heterocyclic compounds belonging to class of antibiotics that exert their activity by inhibiting bacterial protein synthesis. In this study, a docking guided MD simulation approach was studied for novel oxazolidin-2-one derivatives as anti-tubercular agents targeting peptidyl transferase centre of 50s ribosomal subunit [3,4]. Molecular docking was performed to evaluate binding affinity and interaction patterns of novel derivatives against the protein PDB ID - 8IPK [5]. After which md simulation studies was performed to evaluate protein ligand stability. In addition to this, lead optimization was performed tools like Swiss ADME, ADMET lab, pass prediction, Osiris property explorer to obtain derivatives with favourable pharmacokinetic or ADME profile. These optimized derivatives showed strong ribosomal binding, preserved compactness of protein structure and greater inhibitory potential against mycobacterium tuberculosis. Through these findings, we can tell that oxazolidin-2-one derivatives are said to promising lead candidates for tuberculosis treatment</span></p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_19147311 |
| institution | Zenodo |
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| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Docking Guided Md Simulation Study of Novel Oxazolidin-2-One Derivatives as Anti-Tubercular Activity Targeting 50s Ribosomal Subunit M. Sathish*, Chethna Jain C., Deepika S., Dharshini G. Oxazolidinone, Molecular docking, Molecular Dynamic Simulations, GROMACS, DESMOND, SWISS ADME, OSIRIS property explorer <p><span lang="EN-US">Tuberculosis remains one of the major global threats to human population due to complications such as presence of multi drug resistant strains of mycobacterium tuberculosis, toxicity and poor tolerability of traditional first line anti-tubercular drugs [1,2]. Oxazolidinone are five membered heterocyclic compounds belonging to class of antibiotics that exert their activity by inhibiting bacterial protein synthesis. In this study, a docking guided MD simulation approach was studied for novel oxazolidin-2-one derivatives as anti-tubercular agents targeting peptidyl transferase centre of 50s ribosomal subunit [3,4]. Molecular docking was performed to evaluate binding affinity and interaction patterns of novel derivatives against the protein PDB ID - 8IPK [5]. After which md simulation studies was performed to evaluate protein ligand stability. In addition to this, lead optimization was performed tools like Swiss ADME, ADMET lab, pass prediction, Osiris property explorer to obtain derivatives with favourable pharmacokinetic or ADME profile. These optimized derivatives showed strong ribosomal binding, preserved compactness of protein structure and greater inhibitory potential against mycobacterium tuberculosis. Through these findings, we can tell that oxazolidin-2-one derivatives are said to promising lead candidates for tuberculosis treatment</span></p> |
| title | Docking Guided Md Simulation Study of Novel Oxazolidin-2-One Derivatives as Anti-Tubercular Activity Targeting 50s Ribosomal Subunit |
| topic | Oxazolidinone, Molecular docking, Molecular Dynamic Simulations, GROMACS, DESMOND, SWISS ADME, OSIRIS property explorer |
| url | https://doi.org/10.5281/zenodo.19147311 |