ArticleMolecules (Basel, Switzerland)2020
Identification of Novel Src Inhibitors: Pharmacophore-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
20 citing papers in PubMed, 51 citations in OpenAlex.
- Structure-based design of new potent and highly selective PARP-1 inhibitor for treating colorectal cancer.Journal of enzyme inhibition and medicinal chemistry · 2025Article
- Novel 5-Oxopyrrolidine-3-carbohydrazides as Potent Protein Kinase Inhibitors: Synthesis, Anticancer Evaluation, and Molecular Modeling.International journal of molecular sciences · 2025Article
- NADPHnet: a novel strategy to predict compounds for regulation of NADPH metabolism via network-based methods.Acta pharmacologica Sinica · 2024Article
- Identification of new potent NLRP3 inhibitors by multi-level in-silico approaches.BMC chemistry · 2024Article
- Secretion of Sphinganine by Drug-Induced Cancer Cells and Modified Mimetic Sphinganine (MMS) as c-Src Kinase Inhibitor.Asian Pacific journal of cancer prevention : APJCP · 2024Article
- Mechanistic insight into the mode of inhibition of dietary flavonoids; targeting macrophage migration inhibitory factor.Frontiers in molecular biosciences · 2024Article
- Synthesis, kinetic studies andJournal of enzyme inhibition and medicinal chemistry · 2023Article
- Virtual screening for potential discoidin domain receptor 1 (DDR1) inhibitors based on structural assessment.Molecular diversity · 2023Article
- SCR-6852, an oral and highly brain-penetrating estrogen receptor degrader (SERD), effectively shrinks tumors both in intracranial and subcutaneous ER + breast cancer models.Breast cancer research : BCR · 2023Article
- Biochemical Targets and Molecular Mechanism of Matrine against Aging.International journal of molecular sciences · 2023Article
- Pharmacophore-Based Virtual Screening and In-Silico Explorations of Biomolecules (Curcumin Derivatives) ofMolecules (Basel, Switzerland) · 2023Article
- Elucidating the Potential Inhibitor against Type 2 Diabetes Mellitus Associated Gene of GLUT4.Journal of personalized medicine · 2023Article
- Acetophenone-Based 3,4-Dihydropyrimidine-2(1H)-Thione as Potential Inhibitor of Tyrosinase and Ribonucleotide Reductase: Facile Synthesis, Crystal Structure, In-Vitro and In-Silico Investigations.International journal of molecular sciences · 2022Article
- Dual drug targeting to kill colon cancers.Cancer medicine · 2022Article
- Deep Learning and Structure-Based Virtual Screening for Drug Discovery against NEK7: A Novel Target for the Treatment of Cancer.Molecules (Basel, Switzerland) · 2022Article
- Structure and surface analyses of a newly synthesized acyl thiourea derivative along with itsRSC advances · 2022Article
- Inferences of carboplatin response-related signature by integrating multiomics data in ovarian serous cystadenocarcinoma.Experimental biology and medicine (Maywood, N.J.) · 2022Article
- Identification of potent inhibitors of NEK7 protein using a comprehensive computational approach.Scientific reports · 2022Article
- Discovery of potent and noncovalent KRASFrontiers in pharmacology · 2022Article
- Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics.Molecules (Basel, Switzerland) · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
Src plays a crucial role in many signaling pathways and contributes to a variety of cancers. Therefore, Src has long been considered an attractive drug target in oncology. However, the development of Src inhibitors with selectivity and novelty has been challenging. In the present study, pharmacophore-based virtual screening and molecular docking were carried out to identify potential Src inhibitors. A total of 891 molecules were obtained after pharmacophore-based virtual screening, and 10 molecules with high docking scores and strong interactions were selected as potential active molecules for further study. Absorption, distribution, metabolism, elimination and toxicity (ADMET) property evaluation was used to ascertain the drug-like properties of the obtained molecules. The proposed inhibitor-protein complexes were further subjected to molecular dynamics (MD) simulations involving root-mean-square deviation and root-mean-square fluctuation to explore the binding mode stability inside active pockets. Finally, two molecules (ZINC3214460 and ZINC1380384) were obtained as potential lead compounds against Src kinase. All these analyses provide a reference for the further development of novel Src inhibitors.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.