Screening for the selective inhibitors of MMP-9 from natural products based on pharmacophore modeling and molecular docking in combination with bioassay experiment, hybrid QM/MM calculation, and MD simulation

Computational methods in drug discovery

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Hepatoprotective and anti-tumor effects of targeting MMP-9 in hepatocellular carcinoma and its relation to vascular invasion markers

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Current mechanistic insights into the roles of matrix metalloproteinases in tumour invasion and metastasis

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BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

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Protein arginine methyltransferase 7 promotes breast cancer cell invasion through the induction of MMP9 expression

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Investigations on the mechanisms of interactions between matrix metalloproteinase 9 and its flavonoid inhibitors using a combination of molecular docking, hybrid quantum mechanical/molecular mechanical calculations, and molecular dynamics simulations

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Targeting Matrix Metalloproteinases: Exploring the Dynamics of the S1′ Pocket in the Design of Selective, Small Molecule Inhibitors

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Gelatinase B/MMP-9 in Tumour Pathogenesis and Progression

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Natural products as a gold mine for selective matrix metalloproteinases inhibitors

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Is inhibition process better described with MD(QM/MM) simulations? The case of urokinase type plasminogen activator inhibitors

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Mechanisms of interaction between luteolin and the catalytic zinc ion in matrix metalloproteinases: a computational study

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L-Carnitine Is an Endogenous HDAC Inhibitor Selectively Inhibiting Cancer Cell Growth In Vivo and In Vitro

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Neutrophil granulocyte derived MMP-9 is a VEGF independent functional component of the angiogenic switch in pancreatic ductal adenocarcinoma

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MMP-9 from sublethally irradiated tumor promotes Lewis lung carcinoma cell invasiveness and pulmonary metastasis

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Pharmacophore modeling and applications in drug discovery: challenges and recent advances

(2010) Sheng-Yong Yang   DRUG DISCOVERY TODAY

Identification of potent virtual leads to design novel indoleamine 2,3-dioxygenase inhibitors: Pharmacophore modeling and molecular docking studies

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3D QSAR pharmacophore based virtual screening and molecular docking for identification of potential HSP90 inhibitors

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Molecular modeling studies of l-arabinitol 4-dehydrogenase of Hypocrea jecorina: Its binding interactions with substrate and cofactor

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Natural products for cancer chemotherapy

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Mechanisms for chemical transformations of (R,R)-tartaric acid on Cu(110): A first principles study

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Differential Inhibition of Matrix Metalloproteinases-2, -9, and -13 Activities by Selected Anthraquinones

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A theoretical investigation on the clusters by density functional theory methods

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Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go

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