Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of H. pylori. Issue 45 (21st August 2019)

• Record Type: Journal Article
• Authors: Damale, Manoj G.; Patil, Rajesh B.; Ansari, Siddique Akber; Alkahtani, Hamad M.; Almehizia, Abdulrahman A.; Shinde, Devanand B.; Arote, Rohidas; Sangshetti, Jaiprakash
• Is Part Of: RSC advances. Volume 9:Issue 45(2019)
• Page Start: 26176
• Page End: 26208
• Publication Date: 2019-08-21
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c9ra03281a
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Computational approaches such as pharmacophore modeling, virtual screening and MD simulations were explored to find the potential hits as H. pylori specific panC inhibitors for the management of gastric ulcers and gastric cancers. Abstract : 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 hitsSTOCK1N-60270, STOCK1N-63040, STOCK1N-44424 andSTOCK1N-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 .