ArticleInternational journal of molecular sciences2011
3D QSAR pharmacophore modeling, in silico screening, and density functional theory (DFT) approaches for identification of human chymase inhibitors.
Article in International journal of molecular sciences, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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17 citing papers in PubMed, 69 citations in OpenAlex.
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- Mechanism of emergency phytoremediation technology based on a 3D-QSAR pharmacological model.Frontiers in plant science · 2024Article
- The identification of novel inhibitors of human angiotensin-converting enzyme 2 and main protease of Sars-Cov-2: A combination ofJournal of molecular structure · 2021Article
- A novel pharmacophore model on PAEs' estrogen and thyroid hormone activities using the TOPSIS and its application in molecule modification.Environmental science and pollution research international · 2020Article
- Theoretical Design of Biodegradable Phthalic Acid Ester Derivatives in Marine and Freshwater Environments.ChemistryOpen · 2020Article
- Efficacy coefficient method assisted quadruple-activities 3D-QSAR pharmacophore model for application in environmentally friendly PAE molecular modification.Environmental science and pollution research international · 2020Article
- Discovery of a selective, safe and novel anti-malarial compound with activity against chloroquine resistant strain of Plasmodium falciparum.Scientific reports · 2015Article
- Establishment of a screening protocol for identification of aminopeptidase N inhibitors.Journal of the Taiwan Institute of Chemical Engineers · 2015Article
- Combined pharmacophore modeling, 3D-QSAR, homology modeling and docking studies on CYP11B1 inhibitors.Molecules (Basel, Switzerland) · 2015Article
- Expression of recombinant human mast cell chymase with Asn-linked glycans in glycoengineered Pichia pastoris.Protein expression and purification · 2014Article
- Tubulin inhibitors: pharmacophore modeling, virtual screening and molecular docking.Acta pharmacologica Sinica · 2014Article
- Pharmacophore modeling and virtual screening for the discovery of new type 4 cAMP phosphodiesterase (PDE4) inhibitors.PloS one · 2013Article
- A combination of receptor-based pharmacophore modeling & QM techniques for identification of human chymase inhibitors.PloS one · 2013Article
- Molecular modeling study for inhibition mechanism of human chymase and its application in inhibitor design.PloS one · 2013Article
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Authors and funding
6 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Human chymase is a very important target for the treatment of cardiovascular diseases. Using a series of theoretical methods like pharmacophore modeling, database screening, molecular docking and Density Functional Theory (DFT) calculations, an investigation for identification of novel chymase inhibitors, and to specify the key factors crucial for the binding and interaction between chymase and inhibitors is performed. A highly correlating (r = 0.942) pharmacophore model (Hypo1) with two hydrogen bond acceptors, and three hydrophobic aromatic features is generated. After successfully validating "Hypo1", it is further applied in database screening. Hit compounds are subjected to various drug-like filtrations and molecular docking studies. Finally, three structurally diverse compounds with high GOLD fitness scores and interactions with key active site amino acids are identified as potent chymase hits. Moreover, DFT study is performed which confirms very clear trends between electronic properties and inhibitory activity (IC(50)) data thus successfully validating "Hypo1" by DFT method. Therefore, this research exertion can be helpful in the development of new potent hits for chymase. In addition, the combinational use of docking, orbital energies and molecular electrostatic potential analysis is also demonstrated as a good endeavor to gain an insight into the interaction between chymase and inhibitors.
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