ArticleThe protein journal2013
Molecular dynamics simulation and molecular docking studies of Angiotensin converting enzyme with inhibitor lisinopril and amyloid Beta Peptide.
Article in The protein journal, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 60 citations in OpenAlex.
- The Contribution of the Renin-Angiotensin System to Alzheimer's Disease.Current topics in behavioral neurosciences · 2025Review
- Anti-Melanogenic Effects ofMarine drugs · 2024Article
- An investigation of binding interactions of tumor-targeted peptide conjugated polyphenols with the kinase domain of ephrin B4 and B2 receptors.Molecular diversity · 2024Article
- Gaussian Accelerated Molecular Dynamics Simulations Investigation on the Mechanism of Angiotensin-Converting Enzyme (ACE) C-Domain Inhibition by Dipeptides.Foods (Basel, Switzerland) · 2022Article
- A Novel Angiotensin-I-Converting Enzyme (ACE) Inhibitory Peptide fromMarine drugs · 2021Article
- Heptapeptide Isolated fromMarine drugs · 2021Article
- Structural insights and inhibition mechanism of TMPRSS2 by experimentally known inhibitors Camostat mesylate, Nafamostat and Bromhexine hydrochloride to control SARS-coronavirus-2: A molecular modeling approach.Informatics in medicine unlocked · 2021Article
- Spontaneous Hinge-Bending Motions of Angiotensin I Converting Enzyme: Role in Activation and Inhibition.Molecules (Basel, Switzerland) · 2020Article
- Novel ACE inhibitory tripeptides from ovotransferrin using bioinformatics and peptidomics approaches.Scientific reports · 2019Article
- Production of antioxidant and ACE-inhibitory peptides from Kluyveromyces marxianus protein hydrolysates: Purification and molecular docking.Journal of food and drug analysis · 2018Article
- Virtual screening following rational drug design based approach for introducing new anti amyloid beta aggregation agent.Bioinformation · 2017Article
- Structural Characterizations of the Fas Receptor and the Fas-Associated Protein with Death Domain Interactions.The protein journal · 2016Article
- Conformational transition pathway in the inhibitor binding process of human monoacylglycerol lipase.The protein journal · 2014Article
- AutoDock4(Zn): an improved AutoDock force field for small-molecule docking to zinc metalloproteins.Journal of chemical information and modeling · 2014Article
- Homology modeling, molecular docking and DNA binding studies of nucleotide excision repair UvrC protein from M. tuberculosis.The protein journal · 2013Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Angiotensin converting enzyme (ACE) cleaves amyloid beta peptide. So far this cleavage mechanism has not been studied in detail at atomic level. Keeping this view in mind, we performed molecular dynamics simulation of crystal structure complex of testis truncated version of ACE (tACE) and its inhibitor lisinopril along with Zn(2+) to understand the dynamic behavior of active site residues of tACE. Root mean square deviation results revealed the stability of tACE throughout simulation. The residues Ala 354, Glu 376, Asp 377, Glu 384, His 513, Tyr 520 and Tyr 523 of tACE stabilized lisinopril by hydrogen bonding interactions. Using this information in subsequent part of study, molecular docking of tACE crystal structure with Aβ-peptide has been made to investigate the interactions of Aβ-peptide with enzyme tACE. The residues Asp 7 and Ser 8 of Aβ-peptide were found in close contact with Glu 384 of tACE along with Zn(2+). This study has demonstrated that the residue Glu 384 of tACE might play key role in the degradation of Aβ-peptide by cleaving peptide bond between Asp 7 and Ser 8 residues. Molecular basis generated by this attempt could provide valuable information towards designing of new therapies to control Aβ concentration in Alzheimer's patient.
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