Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of H. pylori

The enzyme pantothenate synthetase panC is one of the potential new antimicrobial drug targets, but it is poorly characterized in H. pylori. H. pylori infection can cause gastric cancer and the management of H. pylori infection is crucial in various gastric ulcers and gastric cancer. The current stu...

Descripción completa

Detalles Bibliográficos
Autores principales: Damale, Manoj G., Patil, Rajesh B., Ansari, Siddique Akber, Alkahtani, Hamad M., Almehizia, Abdulrahman A., Shinde, Devanand B., Arote, Rohidas, Sangshetti, Jaiprakash
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9070323/
https://www.ncbi.nlm.nih.gov/pubmed/35531003
http://dx.doi.org/10.1039/c9ra03281a
_version_ 1784700615394328576
author Damale, Manoj G.
Patil, Rajesh B.
Ansari, Siddique Akber
Alkahtani, Hamad M.
Almehizia, Abdulrahman A.
Shinde, Devanand B.
Arote, Rohidas
Sangshetti, Jaiprakash
author_facet Damale, Manoj G.
Patil, Rajesh B.
Ansari, Siddique Akber
Alkahtani, Hamad M.
Almehizia, Abdulrahman A.
Shinde, Devanand B.
Arote, Rohidas
Sangshetti, Jaiprakash
author_sort Damale, Manoj G.
collection PubMed
description The enzyme pantothenate synthetase panC is one of the potential new antimicrobial drug targets, but it is poorly characterized in H. pylori. H. pylori infection can cause gastric cancer and the management of H. pylori infection is crucial in various gastric ulcers and gastric cancer. The current study describes the use of innovative drug discovery and design approaches like comparative metabolic pathway analysis (Metacyc), exploration of database of essential genes (DEG), homology modelling, pharmacophore based virtual screening, ADMET studies and molecular dynamics simulations in identifying potential lead compounds for the H. pylori specific panC. The top ranked virtual hits STOCK1N-60270, STOCK1N-63040, STOCK1N-44424 and STOCK1N-63231 can act as templates for synthesis of new H. pylori inhibitors and they hold a promise in the management of gastric cancers caused by H. pylori.
format Online
Article
Text
id pubmed-9070323
institution National Center for Biotechnology Information
language English
publishDate 2019
publisher The Royal Society of Chemistry
record_format MEDLINE/PubMed
spelling pubmed-90703232022-05-05 Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of H. pylori Damale, Manoj G. Patil, Rajesh B. Ansari, Siddique Akber Alkahtani, Hamad M. Almehizia, Abdulrahman A. Shinde, Devanand B. Arote, Rohidas Sangshetti, Jaiprakash RSC Adv Chemistry The enzyme pantothenate synthetase panC is one of the potential new antimicrobial drug targets, but it is poorly characterized in H. pylori. H. pylori infection can cause gastric cancer and the management of H. pylori infection is crucial in various gastric ulcers and gastric cancer. The current study describes the use of innovative drug discovery and design approaches like comparative metabolic pathway analysis (Metacyc), exploration of database of essential genes (DEG), homology modelling, pharmacophore based virtual screening, ADMET studies and molecular dynamics simulations in identifying potential lead compounds for the H. pylori specific panC. The top ranked virtual hits STOCK1N-60270, STOCK1N-63040, STOCK1N-44424 and STOCK1N-63231 can act as templates for synthesis of new H. pylori inhibitors and they hold a promise in the management of gastric cancers caused by H. pylori. The Royal Society of Chemistry 2019-08-21 /pmc/articles/PMC9070323/ /pubmed/35531003 http://dx.doi.org/10.1039/c9ra03281a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Damale, Manoj G.
Patil, Rajesh B.
Ansari, Siddique Akber
Alkahtani, Hamad M.
Almehizia, Abdulrahman A.
Shinde, Devanand B.
Arote, Rohidas
Sangshetti, Jaiprakash
Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of H. pylori
title Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of H. pylori
title_full Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of H. pylori
title_fullStr Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of H. pylori
title_full_unstemmed Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of H. pylori
title_short Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of H. pylori
title_sort molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of h. pylori
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9070323/
https://www.ncbi.nlm.nih.gov/pubmed/35531003
http://dx.doi.org/10.1039/c9ra03281a
work_keys_str_mv AT damalemanojg moleculardockingpharmacophorebasedvirtualscreeningandmoleculardynamicsstudiestowardstheidentificationofpotentialleadsforthemanagementofhpylori
AT patilrajeshb moleculardockingpharmacophorebasedvirtualscreeningandmoleculardynamicsstudiestowardstheidentificationofpotentialleadsforthemanagementofhpylori
AT ansarisiddiqueakber moleculardockingpharmacophorebasedvirtualscreeningandmoleculardynamicsstudiestowardstheidentificationofpotentialleadsforthemanagementofhpylori
AT alkahtanihamadm moleculardockingpharmacophorebasedvirtualscreeningandmoleculardynamicsstudiestowardstheidentificationofpotentialleadsforthemanagementofhpylori
AT almehiziaabdulrahmana moleculardockingpharmacophorebasedvirtualscreeningandmoleculardynamicsstudiestowardstheidentificationofpotentialleadsforthemanagementofhpylori
AT shindedevanandb moleculardockingpharmacophorebasedvirtualscreeningandmoleculardynamicsstudiestowardstheidentificationofpotentialleadsforthemanagementofhpylori
AT aroterohidas moleculardockingpharmacophorebasedvirtualscreeningandmoleculardynamicsstudiestowardstheidentificationofpotentialleadsforthemanagementofhpylori
AT sangshettijaiprakash moleculardockingpharmacophorebasedvirtualscreeningandmoleculardynamicsstudiestowardstheidentificationofpotentialleadsforthemanagementofhpylori

Ejemplares similares