Combined Pharmacophore and Grid-Independent Molecular Descriptors (GRIND) Analysis to Probe 3D Features of Inositol 1,4,5-Trisphosphate Receptor (IP<sub>3</sub>R) Inhibitors in Cancer.

Ismatullah, Humaira; Jabeen, Ishrat

Combined Pharmacophore and Grid-Independent Molecular Descriptors (GRIND) Analysis to Probe 3D Features of Inositol 1,4,5-Trisphosphate Receptor (IP₃R) Inhibitors in Cancer.

Ismatullah, Humaira; Jabeen, Ishrat.

Affiliation

Ismatullah H; Research Centre for Modelling and Simulation (RCMS), National University of Sciences and Technology (NUST), Sector H-12, Islamabad 44000, Pakistan.
Jabeen I; Research Centre for Modelling and Simulation (RCMS), National University of Sciences and Technology (NUST), Sector H-12, Islamabad 44000, Pakistan.

Int J Mol Sci ; 22(23)2021 Nov 30.

Article in En | MEDLINE | ID: mdl-34884798

Subject(s)

Drug Screening Assays, Antitumor/methods; Inositol 1,4,5-Trisphosphate Receptors/antagonists & inhibitors; Inositol 1,4,5-Trisphosphate Receptors/metabolism; Neoplasms/drug therapy; Calcium Signaling/physiology; Cell Death/physiology; Cell Proliferation/physiology; Endoplasmic Reticulum/metabolism; Humans; Hydrophobic and Hydrophilic Interactions; Models, Chemical; Models, Molecular; Molecular Docking Simulation

Key words

GRIND model; IP3R modulators; IP3R-mediated Ca2+ signaling; PLS co-efficient correlogram; hits; pharmacophore modeling; virtual screening

Fulltext

XML

PubMed Links

Search on Google

Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Drug Screening Assays, Antitumor / Inositol 1,4,5-Trisphosphate Receptors / Neoplasms Limits: Humans Language: En Journal: Int J Mol Sci Year: 2021 Document type: Article

Fulltext

XML

PubMed Links

Search on Google