NDLI: Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screening

Content Provider	Springer Nature Link
Author	Park, Hwangseo Jeon, Jeong Yi Kim, Song Yi Jeong, Dae Gwin Ryu, Seong Eon
Copyright Year	2011
Abstract	Mitogen-activated protein kinase phosphatase-1 (MKP-1) has proved to be an attractive target for the development of therapeutics for the treatment of cancer. We report the first example for a successful application of the structure-based virtual screening to identify the novel inhibitors of MKP-1. It is shown that the efficiency of virtual screening can be enhanced significantly by the incorporation of a new solvation energy term in the scoring function. The newly found inhibitors have desirable physicochemical properties as a drug candidate and reveal a moderate potency with IC$_{50}$ values ranging from 20 to 50 μM. Therefore, they deserve a consideration for further development by structure–activity relationship studies to optimize the inhibitory activities. Structural features relevant to the stabilization of the inhibitors in the active site of MKP-1 are discussed in detail.
Starting Page	469
Ending Page	475
Page Count	7
File Format	PDF
ISSN	0920654X
Journal	Journal of Computer-Aided Molecular Design
Volume Number	25
Issue Number	5
e-ISSN	15734951
Language	English
Publisher	Springer Netherlands
Publisher Date	2011-05-13
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Virtual screening Drug discovery Docking MKP-1 inhibitor Solvation Physical Chemistry Animal Anatomy / Morphology / Histology Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Drug Discovery Physical and Theoretical Chemistry Computer Science Applications

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Identification of common inhibitors of wild-type and T315I mutant of BCR-ABL through the parallel structure-based virtual screening

Virtual screening using a conformationally flexible target protein: models for ligand binding to p38α MAPK

Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors

Improving database enrichment through ensemble docking

An improved scoring function for suboptimal polar ligand complexes

Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset

Biased retrieval of chemical series in receptor-based virtual screening

VSDMIP: virtual screening data management on an integrated platform

Pharmacophore modeling improves virtual screening for novel peroxisome proliferator-activated receptor-gamma ligands

Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screening

Similar Documents

Identification of common inhibitors of wild-type and T315I mutant of BCR-ABL through the parallel structure-based virtual screening

Virtual screening using a conformationally flexible target protein: models for ligand binding to p38α MAPK

Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors

Improving database enrichment through ensemble docking

An improved scoring function for suboptimal polar ligand complexes

Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset

Biased retrieval of chemical series in receptor-based virtual screening

VSDMIP: virtual screening data management on an integrated platform

Pharmacophore modeling improves virtual screening for novel peroxisome proliferator-activated receptor-gamma ligands

Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screening