Integrative residue-intuitive machine learning and MD Approach to Unveil Allosteric Site and Mechanism for β2AR [PDF]
Nature CommunicationsAllosteric drugs offer a new avenue for modern drug design. However, the identification of cryptic allosteric sites presents a formidable challenge. Following the allostery nature of residue-driven conformation transition, we propose a state-of-the-art ...
Xin Chen +8 more
doaj +3 more sources
Identification and Inhibition of the Druggable Allosteric Site of SARS-CoV-2 NSP10/NSP16 Methyltransferase through Computational Approaches [PDF]
Molecules, 2022 Since its emergence in early 2019, the respiratory infectious virus, SARS-CoV-2, has ravaged the health of millions of people globally and has affected almost every sphere of life.
Shah Faisal +6 more
doaj +3 more sources
Computational Study of SARS-CoV-2 RNA Dependent RNA Polymerase Allosteric Site Inhibition [PDF]
Molecules, 2021 The COVID-19 pandemic has caused millions of fatalities since 2019. Despite the availability of vaccines for this disease, new strains are causing rapid ailment and are a continuous threat to vaccine efficacy.
Shah Faisal +6 more
doaj +3 more sources
Inhibitors of BRAF dimers using an allosteric site. [PDF]
Nat Commun, 2020 BRAF kinase, a critical effector of the ERK signaling pathway, is hyperactivated in many cancers. Oncogenic BRAFV600E signals as an active monomer in the absence of active RAS, however, in many tumors BRAF dimers mediate ERK signaling.
Cotto-Rios XM +9 more
europepmc +6 more sources
Molecular Modeling of Allosteric Site of Isoform-Specific Inhibition of the Peroxisome Proliferator-Activated Receptor PPARγ [PDF]
Biomolecules, 2022 The peroxisome proliferator-activated receptor gamma (PPARγ) is a nuclear receptor and controls a number of gene expressions. The ligand binding domain (LBD) of PPARγ is large and involves two binding sites: orthosteric and allosteric binding sites ...
Suliman Almahmoud, Haizhen A. Zhong
doaj +4 more sources
Druggable Allosteric Sites in β‐Propeller Lectins [PDF]
Angewandte Chemie International Edition, 2021 AbstractCarbohydrate‐binding proteins (lectins) are auspicious targets in drug discovery to combat antimicrobial resistance; however, their non‐carbohydrate drug‐like inhibitors are still unavailable. Here, we present a druggable pocket in a β‐propeller lectin BambL from Burkholderia ambifaria as a potential target for allosteric inhibitors.
Elena Shanina +5 more
openalex +5 more sources
Illumination of serotonin transporter mechanism and role of the allosteric site. [PDF]
Sci Adv, 2021 Cryo-EM and binding experiments reveal the molecular mechanism of serotonin transport by the human serotonin transporter.
Yang D, Gouaux E.
europepmc +2 more sources
Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease. [PDF]
Commun Biol, 2022 SARS-CoV-2 papain-like protease (PLpro) covers multiple functions. Beside the cysteine-protease activity, facilitating cleavage of the viral polypeptide chain, PLpro has the additional and vital function of removing ubiquitin and ISG15 (Interferon ...
Srinivasan V +50 more
europepmc +2 more sources
PASSer: Prediction of Allosteric Sites Server [PDF]
Machine Learning: Science and Technology, 2020 Allostery is considered important in regulating protein's activity. Drug development depends on the understanding of allosteric mechanisms, especially the identification of allosteric sites, which is prerequisite in drug discovery and design. Many computational methods have been developed for allosteric site prediction using pocket features and ...
Hao Tian, Xi Jiang, Peng Tao
openalex +4 more sources
Probe Confined Dynamic Mapping for G Protein-Coupled Receptor Allosteric Site Prediction. [PDF]
ACS Cent Sci, 2021 Targeting G protein-coupled receptors (GPCRs) through allosteric sites offers advantages over orthosteric sites in identifying drugs with increased selectivity and potentially reduced side effects.
Ciancetta A +6 more
europepmc +2 more sources