Asian Journal of Research in Chemistry

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0974-4150 (Online)
0974-4169 (Print)


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A Green Route Approach of α, β-Unsaturated Ketone Having a Benzimidazole Tail and Their Virtual Screening on the Molecular Descriptors for Predicting the CNS-Druglikeness

Author(s): Bijo Mathew, Githa Elizebeth Mathew, Shafeer V.P., Mohammed Musthafa C., Femina P.

Email(s): bijovilaventgu@gmail.com

DOI: Not Available

Address: Bijo Mathew*, Githa Elizebeth Mathew, Shafeer V.P., Mohammed Musthafa C. and Femina P.
Grace College of Pharmacy, Palakkad 678004.Kerala, India.
*Corresponding Author

Published In:   Volume - 5,      Issue - 1,     Year - 2012

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ABSTRACT:
Synthetic derivatives of a, ß-unsaturated ketone bearing a benzimidazole moiety in the molecule has been prepared via microwave assisted method. The structures of the synthesized compounds were confirmed by IR, 1HNMR data. Parameters related to druglikeness of the derivatives were established on the basis of Lipinski’s Rule of 5.The molecular properties were calculated from suitable computational tools. All the derivatives showed a zero violations of the Rule of 5, which indicates good bioavailability. Druglikeness was determined by the methods of Actelion, Molsoft and Molinspiration software programmes. Blood-brain barrier prediction of the set of compounds was calculated by DEC-1 model. It has been found that good correlation between Total polar surface area and predicted logBB of the synthesized derivatives (r2=0.873).Our research found that the above titled compounds have a favourable druglikeness scores and the values of the logBB of the synthesized derivatives indicates their ability of penetrating blood-brain barrier.


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Cite this article:
Bijo Mathew, Githa Elizebeth Mathew, Shafeer V.P., Mohammed Musthafa C., Femina P.. A Green Route Approach of α, β-Unsaturated Ketone Having a Benzimidazole Tail and Their Virtual Screening on the Molecular Descriptors for Predicting the CNS-Druglikeness. Asian J. Research Chem. 5(1): January 2012; Page 65-68.

Cite(Electronic):
Bijo Mathew, Githa Elizebeth Mathew, Shafeer V.P., Mohammed Musthafa C., Femina P.. A Green Route Approach of α, β-Unsaturated Ketone Having a Benzimidazole Tail and Their Virtual Screening on the Molecular Descriptors for Predicting the CNS-Druglikeness. Asian J. Research Chem. 5(1): January 2012; Page 65-68.   Available on: https://ajrconline.org/AbstractView.aspx?PID=2012-5-1-13


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Asian Journal of Research in Chemistry (AJRC) is an international, peer-reviewed journal devoted to pure and applied chemistry..... Read more >>>

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DOI: 10.5958/0974-4150 

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Asian Journal of Research in Chemistry (AJRC) (ISSN: print-0974-4169, Online-0974-4150) is an international, peer-reviewed journal devoted to pure and applied chemistry. AJRC publishes Original Research Articles, Short Communications, Review Articles in all aspects of chemistry. Topics covered including the traditional areas of analytical, inorganic, organic, biochemistry, forensic, physical-theoretical chemistry as well as newer interdisciplinary areas such as agriculture, materials science, computational, medicine, spectroscopy, polymers, supramolecular, surface, chemical physics, biological, medicinal/ drugs, environmental and pharmaceutical chemistry.
The journal is published quarterly every year in last week of March, June, September and December. From January 2011, is monthly and shall be published every year in last week of Month.    
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