Development of accurate binding affinity predictions of novel renin inhibitors through molecular docking studies

Politi, A.; Durdağı, Serdar; Moutevelis‐Minakakis, Panagiota; Kokotos, George; Mavromoustakos, Thomas

doi:10.1016/j.jmgm.2010.08.003

Cited by 60 publications

(29 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Moutevelis-Minakakis, Kokotos, & Mavromoustakos, 2010;Wu, Shi, Sun, Wu, & Sun, 2011). IFENLQN and FEGTVFENG showed higher (P b 0.05) and very strong ACE-inhibitory activities while LTFPG had low inhibition (Table 1).…”

Section: Peptide Identification and Enzyme Inhibitory Activitiesmentioning

confidence: 97%

Structural and functional characterization of yellow field pea seed (Pisum sativum L.) protein-derived antihypertensive peptides

Aluko

Girgih

et al. 2015

Food Research International

View full text Add to dashboard Cite

Section: Peptide Identification and Enzyme Inhibitory Activitiesmentioning

confidence: 97%

Structural and functional characterization of yellow field pea seed (Pisum sativum L.) protein-derived antihypertensive peptides

Aluko

Girgih

et al. 2015

Food Research International

View full text Add to dashboard Cite

“…GOLD program was used to dock inhibitors into receptor. 30 It is complicated to predict how a small molecule will bind to a protein, and no method can guarantee success. However, GOLD has a correct solution in 70-80% of cases.…”

Section: Methodsmentioning

confidence: 99%

Docking, CoMFA and CoMSIA Studies of a Series of N-Benzoylated Phenoxazines and Phenothiazines Derivatives as Antiproliferative Agents

Ghasemi¹,

Aghaee²,

Jabbari³

2013

Bulletin of the Korean Chemical Society

View full text Add to dashboard Cite

Using generated conformations from docking analysis by Gold algorithm, some 3D-QSAR models; CoMFA and CoMSIA have been created on 39 N-benzoylated phenoxazines and phenothiazines, including their Soxidized analogues. These molecules inhibit the polymerization of tubulin into microtubules and thus they have been studied for the development of antitumor drugs. Training set for the CoMFA and CoMSIA models using 30 docked conformations gives q 2 Leave one out (LOO) values of 0.756 and 0.617, and r 2 ncv values of 0.988 and 0.956, respectively. The ability of prediction and robustness of the models were evaluated by test set, cross validation (leave-one-out and leave-ten-out), bootstrapping, and progressive scrambling approaches. The allorientation search (AOS) was used to achieve the best orientation to minimize the effect of initial orientation of the structures. The docking results confirmed CoMFA and CoMSIA contour maps. The docking and 3D-QSAR studies were thoroughly interpreted and discussed and confirmed the experimental pIC 50 values.

show abstract

“…Docking protocol is also widely use d to explore the binding affinity. 35,36 Here, The program Surflex -Dock is used to explore the probable binding conformation. Th e docking protocol described by A. Politi is used in our studies.…”

Section: Bioorganic and Medicinal Chemistry Lettersmentioning

confidence: 99%

Identification of triazolo[4,5-b]pyrazine derivatives as hepatocyte growth factor receptor inhibitors through structure–activity relationships and molecular docking simulations

Dong

Ren

Gao

2015

Bioorganic & Medicinal Chemistry Letters

View full text Add to dashboard Cite

Development of accurate binding affinity predictions of novel renin inhibitors through molecular docking studies

Cited by 60 publications

References 28 publications

Structural and functional characterization of yellow field pea seed (Pisum sativum L.) protein-derived antihypertensive peptides

Structural and functional characterization of yellow field pea seed (Pisum sativum L.) protein-derived antihypertensive peptides

Docking, CoMFA and CoMSIA Studies of a Series of N-Benzoylated Phenoxazines and Phenothiazines Derivatives as Antiproliferative Agents

Identification of triazolo[4,5-b]pyrazine derivatives as hepatocyte growth factor receptor inhibitors through structure–activity relationships and molecular docking simulations

Contact Info

Product

Resources

About