Designing of promising medicinal scaffolds for Alzheimer's disease through enzyme inhibition, lead optimization, molecular docking and dynamic simulation approaches

Designing of promising medicinal scaffolds for Alzheimer's disease through enzyme inhibition, lead optimization, molecular docking and dynamic simulation approaches

In the designed research work, a series of 2-furoyl piperazine based sulfonamide derivatives were synthesized as therapeutic agents to target the Alzheimer's disease. The structures of the newly synthesized compounds were characterized through spectral analysis and their inhibitory potential wa...

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Published in:Bioorganic Chemistry
Main Author: Hassan M.; Abbasi M.A.; Aziz-ur-Rehman; Siddiqui S.Z.; Shahzadi S.; Raza H.; Hussain G.; Shah S.A.A.; Ashraf M.; Shahid M.; Seo S.-Y.; Malik A.
Format: Article
Language:English
Published: Academic Press Inc. 2019
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85070881566&doi=10.1016%2fj.bioorg.2019.103138&partnerID=40&md5=c8e92e85fceb93ffadddfb004fa781fc
id 2-s2.0-85070881566
spelling 2-s2.0-85070881566
Hassan M.; Abbasi M.A.; Aziz-ur-Rehman; Siddiqui S.Z.; Shahzadi S.; Raza H.; Hussain G.; Shah S.A.A.; Ashraf M.; Shahid M.; Seo S.-Y.; Malik A.
Designing of promising medicinal scaffolds for Alzheimer's disease through enzyme inhibition, lead optimization, molecular docking and dynamic simulation approaches
2019
Bioorganic Chemistry
91

10.1016/j.bioorg.2019.103138
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85070881566&doi=10.1016%2fj.bioorg.2019.103138&partnerID=40&md5=c8e92e85fceb93ffadddfb004fa781fc
In the designed research work, a series of 2-furoyl piperazine based sulfonamide derivatives were synthesized as therapeutic agents to target the Alzheimer's disease. The structures of the newly synthesized compounds were characterized through spectral analysis and their inhibitory potential was evaluated against butyrylcholinesterase (BChE). The cytotoxicity of these sulfonamides was also ascertained through hemolysis of bovine red blood cells. Furthermore, compounds were inspected by Lipinki Rule and their binding profiles against BChE were discerned by molecular docking. The protein fluctuations in docking complexes were recognized by dynamic simulation. From our in vitro and in silico results 5c, 5j and 5k were identified as promising lead compounds for the treatment of targeted disease. © 2019 Elsevier Inc.
Academic Press Inc.
452068
English
Article
author Hassan M.; Abbasi M.A.; Aziz-ur-Rehman; Siddiqui S.Z.; Shahzadi S.; Raza H.; Hussain G.; Shah S.A.A.; Ashraf M.; Shahid M.; Seo S.-Y.; Malik A.
spellingShingle Hassan M.; Abbasi M.A.; Aziz-ur-Rehman; Siddiqui S.Z.; Shahzadi S.; Raza H.; Hussain G.; Shah S.A.A.; Ashraf M.; Shahid M.; Seo S.-Y.; Malik A.
Designing of promising medicinal scaffolds for Alzheimer's disease through enzyme inhibition, lead optimization, molecular docking and dynamic simulation approaches
author_facet Hassan M.; Abbasi M.A.; Aziz-ur-Rehman; Siddiqui S.Z.; Shahzadi S.; Raza H.; Hussain G.; Shah S.A.A.; Ashraf M.; Shahid M.; Seo S.-Y.; Malik A.
author_sort Hassan M.; Abbasi M.A.; Aziz-ur-Rehman; Siddiqui S.Z.; Shahzadi S.; Raza H.; Hussain G.; Shah S.A.A.; Ashraf M.; Shahid M.; Seo S.-Y.; Malik A.
title Designing of promising medicinal scaffolds for Alzheimer's disease through enzyme inhibition, lead optimization, molecular docking and dynamic simulation approaches
title_short Designing of promising medicinal scaffolds for Alzheimer's disease through enzyme inhibition, lead optimization, molecular docking and dynamic simulation approaches
title_full Designing of promising medicinal scaffolds for Alzheimer's disease through enzyme inhibition, lead optimization, molecular docking and dynamic simulation approaches
title_fullStr Designing of promising medicinal scaffolds for Alzheimer's disease through enzyme inhibition, lead optimization, molecular docking and dynamic simulation approaches
title_full_unstemmed Designing of promising medicinal scaffolds for Alzheimer's disease through enzyme inhibition, lead optimization, molecular docking and dynamic simulation approaches
title_sort Designing of promising medicinal scaffolds for Alzheimer's disease through enzyme inhibition, lead optimization, molecular docking and dynamic simulation approaches
publishDate 2019
container_title Bioorganic Chemistry
container_volume 91
container_issue
doi_str_mv 10.1016/j.bioorg.2019.103138
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85070881566&doi=10.1016%2fj.bioorg.2019.103138&partnerID=40&md5=c8e92e85fceb93ffadddfb004fa781fc
description In the designed research work, a series of 2-furoyl piperazine based sulfonamide derivatives were synthesized as therapeutic agents to target the Alzheimer's disease. The structures of the newly synthesized compounds were characterized through spectral analysis and their inhibitory potential was evaluated against butyrylcholinesterase (BChE). The cytotoxicity of these sulfonamides was also ascertained through hemolysis of bovine red blood cells. Furthermore, compounds were inspected by Lipinki Rule and their binding profiles against BChE were discerned by molecular docking. The protein fluctuations in docking complexes were recognized by dynamic simulation. From our in vitro and in silico results 5c, 5j and 5k were identified as promising lead compounds for the treatment of targeted disease. © 2019 Elsevier Inc.
publisher Academic Press Inc.
issn 452068
language English
format Article
accesstype
record_format scopus
collection Scopus
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