Synthesis, ADMET, drug likeness and in silico activities of benzimidazole derivative

In the current study, eleven derivatives of benzimidazole have been synthesized. The synthesis of the substituted derivatives was confirmed by FTIR and NMR analysis. 3-D Structure of enzyme of Cathepsin L-like proteinase of “Fasciola hepatica(Liver fluke)”(CLpfh) was attained from “Protein Data bank...

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Bibliographic Details
Main Authors: Agrwal, Akansha, Saini, Ritu, Bhandri, Suneeta, Verma, Shivani, Srivastava, Prarthana, Prakash, Om
Format: Conference Proceeding
Language:English
Subjects:
ADMET
AUTODOCK VINA
Benzimidazole
DATA warrior
Fasciola hepatica (Liver fluke)
PDB
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Summary:In the current study, eleven derivatives of benzimidazole have been synthesized. The synthesis of the substituted derivatives was confirmed by FTIR and NMR analysis. 3-D Structure of enzyme of Cathepsin L-like proteinase of “Fasciola hepatica(Liver fluke)”(CLpfh) was attained from “Protein Data bank” the structure of synthesized benzimidazole derivatives were drawn using Chem Draw ultra 12.0 whereas ADMET predictions were done using DATA Warrior and Swiss ADME, the “molecular docking activity” of all the derivatives was tested using “AUTODOCK VINA” against designed “CLpfh”protein receptor. Docking experiments demonstrated a favorable interaction between produced compounds and “CLpfh”protein receptor with significant binding energy values. Further molecular dynamic simulation studies were also performed for most potent compound-protein complex using GROMACS.
ISSN:2214-7853
2214-7853
DOI:10.1016/j.matpr.2022.05.344