Pharmacoinformatics approaches to identify potential hits against tetraacyldisaccharide 4'-kinase (LpxK) of Pseudomonas aeruginosa .
| Autor: | Damale MG; Y.B. Chavan College of Pharmacy Dr. Rafiq Zakaria Campus, Rauza Baugh Aurangabad MS 431001 India jnsangshetti@rediffmail.com.; Srinath College of Pharmacy Aurangabad MS India., Pathan SK; Y.B. Chavan College of Pharmacy Dr. Rafiq Zakaria Campus, Rauza Baugh Aurangabad MS 431001 India jnsangshetti@rediffmail.com., Patil RB; Sinhgad Technical Education Society's, Smt. Kashibai Navale College of Pharmacy Pune-Saswad Road, Kondhwa (Bk) Pune 411048 India rajshama1@yahoo.com., Sangshetti JN; Y.B. Chavan College of Pharmacy Dr. Rafiq Zakaria Campus, Rauza Baugh Aurangabad MS 431001 India jnsangshetti@rediffmail.com. |
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| Jazyk: | angličtina |
| Zdroj: | RSC advances [RSC Adv] 2020 Sep 04; Vol. 10 (54), pp. 32856-32874. Date of Electronic Publication: 2020 Sep 04 (Print Publication: 2020). |
| DOI: | 10.1039/d0ra06675c |
| Abstrakt: | Pseudomonas aeruginosa infection can cause pneumonia and urinary tract infection and the management of Pseudomonas aeruginosa infection is critical in multidrug resistance, hospital-acquired bacteremia and ventilator-associated pneumonia. The key enzymes of lipid A biosynthesis in Pseudomonas aeruginosa are promising drug targets. However, the enzyme tetraacyldisaccharide 4'-kinase (LpxK) has not been explored as a drug target so far. Several pharmacoinformatics tools such as comparative metabolic pathway analysis (Metacyc), data mining from a database of essential genes (DEG), homology modeling, molecular docking, pharmacophore based virtual screening, ADMET prediction and molecular dynamics simulation were used in identifying novel lead compounds against this target. The top virtual hits STOCK6S-33288, 43621, 39892, 37164 and 35740 may serve as the templates for the design and synthesis of potent LpxK inhibitors in the management of serious Pseudomonas aeruginosa infection. Competing Interests: There are no conflicts of interest to declare. (This journal is © The Royal Society of Chemistry.) |
| Databáze: | MEDLINE |
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