In silico study for the prediction of multiple pharmacological activities of novel hydrazone derivatives
By: Rohane, Sachin H
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Contributor(s): Makwana, Ashlesha G.
Publisher: New Delhi CSIR 2019Edition: Vol.58(B), March.Description: 387-402p.Subject(s): GENERAL CHEMISTRYOnline resources: Click here
In:
Indian journal of chemistry (Section B)Summary: The present studies are aimed to predict multiple pharmacological activities of novel hydrazone derivatives. Molecular docking of compounds 1 to 51 have been performed in Small-Molecule Drug Discovery Suite of Schrödinger. Fifty one compounds have been targeted on seven enzymes viz. 2NSD and 2X22 involved in tuberculosis activity, 4COX and 3LN1 involved in inflammation, 4GCP and 4HL2 involved in bacterial infection and 4WMZ involved in fungal infection. The generated lower energy conformers of all ligands have been docked into generated grid of active site of enzymes by XP precision of docking inside Glide-v7.4. Molecular docking results suggest that the compounds 4, 5, 11, 18, 30, 34, 35, 37, 38, 42, 43, 44, 45, 46 and 47 have good docking score and are predicted to interact with all enzymes. In all fifteen novel hydrazone derivatives have been predicted for multiple pharmacological activities.
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School of Pharmacy Archieval Section | Not for loan | 2022-0314 |
The present studies are aimed to predict multiple pharmacological activities of novel hydrazone derivatives. Molecular docking of compounds 1 to 51 have been performed in Small-Molecule Drug Discovery Suite of Schrödinger. Fifty one compounds have been targeted on seven enzymes viz. 2NSD and 2X22 involved in tuberculosis activity, 4COX and 3LN1 involved in inflammation, 4GCP and 4HL2 involved in bacterial infection and 4WMZ involved in fungal infection. The generated lower energy conformers of all ligands have been docked into generated grid of active site of enzymes by XP precision of docking inside Glide-v7.4. Molecular docking results suggest that the compounds 4, 5, 11, 18, 30, 34, 35, 37, 38, 42, 43, 44, 45, 46 and 47 have good docking score and are predicted to interact with all enzymes. In all fifteen novel hydrazone derivatives have been predicted for multiple pharmacological activities.
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