Search Results - "Drug Design"

Design, synthesis, and biological evaluation of highly potent and selective hMAO-B inhibitors featuring a tetrahydrobenzo[f][1,4]oxazepine core.

Authors: Zhu M Xie XP Wang S et al.

Source: European journal of medicinal chemistry [Eur J Med Chem] 2025 Dec 05; Vol. 299, pp. 118080. Date of Electronic Publication: 2025 Aug 22.

Publication Type: Journal Article

Journal Info: Publisher: Editions Scientifiques Elsevier Country of Publication: France NLM ID: 0420510 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1768-3254 (Electronic) Linking ISSN: 02235234 NLM ISO Abbreviation: Eur J Med Chem Subsets: MEDLINE

MeSH Terms: Monoamine Oxidase Inhibitors*/pharmacology , Monoamine Oxidase Inhibitors*/chemical synthesis , Monoamine Oxidase Inhibitors*/chemistry , Drug Design* , Monoamine Oxidase*/metabolism , Oxazepines*/chemistry , Oxazepines*/pharmacology , Oxazepines*/chemical synthesis, Humans ; Animals ; Structure-Activity Relationship ; Mice ; Molecular Structure ; Dose-Response Relationship, Drug ; Male ; Parkinson Disease/drug therapy

Design, Ssynthesis, and biological evaluation of β-secretase inhibitors: An integrated study of molecular docking, dynamics, pharmacokinetics, quantum chemistry, and in-vitro analysis for Alzheimer's disease.

Authors: Patel Y Sharma P Kumar A et al.

Source: Bioorganic chemistry [Bioorg Chem] 2025 Dec; Vol. 167, pp. 109267. Date of Electronic Publication: 2025 Nov 17.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: United States NLM ID: 1303703 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1090-2120 (Electronic) Linking ISSN: 00452068 NLM ISO Abbreviation: Bioorg Chem Subsets: MEDLINE

MeSH Terms: Amyloid Precursor Protein Secretases*/antagonists & inhibitors , Amyloid Precursor Protein Secretases*/metabolism , Alzheimer Disease*/drug therapy , Alzheimer Disease*/metabolism , Aspartic Acid Endopeptidases*/antagonists & inhibitors , Aspartic Acid Endopeptidases*/metabolism , Drug Design* , Enzyme Inhibitors*/chemical synthesis , Enzyme Inhibitors*/pharmacology , Enzyme Inhibitors*/chemistry , Enzyme Inhibitors*/pharmacokinetics , Protease Inhibitors*/chemical synthesis , Protease Inhibitors*/chemistry , Protease Inhibitors*/pharmacology , Protease Inhibitors*/pharmacokinetics, Molecular Docking Simulation ; Humans ; Structure-Activity Relationship ; Molecular Structure ; Dose-Response Relationship, Drug ; Molecular Dynamics Simulation ; Quantum Theory

Integrative strategies in drug discovery: Harnessing genomics, deep learning, and computer-aided drug design.

Authors: Ali N Qureshi U Khalid A et al.

Source: Computational biology and chemistry [Comput Biol Chem] 2025 Dec; Vol. 119, pp. 108530. Date of Electronic Publication: 2025 May 30.

Publication Type: Journal Article; Review

Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE

MeSH Terms: Deep Learning* , Drug Discovery* , Genomics* , Drug Design* , Computer-Aided Design*, Humans

Curcumin derivatives as ferroptosis inducers: design, synthesis and anti breast cancer activity evaluation.

Authors: Wu N Zhang Y Yin X et al.

Source: Bioorganic & medicinal chemistry [Bioorg Med Chem] 2025 Dec 01; Vol. 130, pp. 118374. Date of Electronic Publication: 2025 Aug 29.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Science Country of Publication: England NLM ID: 9413298 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1464-3391 (Electronic) Linking ISSN: 09680896 NLM ISO Abbreviation: Bioorg Med Chem Subsets: MEDLINE

MeSH Terms: Antineoplastic Agents*/pharmacology , Antineoplastic Agents*/chemical synthesis , Antineoplastic Agents*/chemistry , Breast Neoplasms*/drug therapy , Breast Neoplasms*/pathology , Breast Neoplasms*/metabolism , Curcumin*/pharmacology , Curcumin*/chemical synthesis , Curcumin*/chemistry , Curcumin*/analogs & derivatives , Drug Design* , Ferroptosis*/drug effects, Animals ; Female ; Humans ; Mice ; Apoptosis/drug effects ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Molecular Structure ; Reactive Oxygen Species/metabolism ; Structure-Activity Relationship ; Phospholipid Hydroperoxide Glutathione Peroxidase/chemistry ; Phospholipid Hydroperoxide Glutathione Peroxidase/metabolism

Computer-aided drug design of SP94 peptide-functionalized human H-chain ferritin for targeted doxorubicin delivery.

Authors: Zhao W Huang F Uddin S et al.

Source: International journal of biological macromolecules [Int J Biol Macromol] 2025 Dec; Vol. 332 (Pt 1), pp. 148521. Date of Electronic Publication: 2025 Oct 23.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7909578 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0003 (Electronic) Linking ISSN: 01418130 NLM ISO Abbreviation: Int J Biol Macromol Subsets: MEDLINE

MeSH Terms: Doxorubicin*/chemistry , Doxorubicin*/pharmacology , Drug Design* , Apoferritins*/chemistry , Peptides*/chemistry , Computer-Aided Design* , Drug Delivery Systems*, Humans ; Hep G2 Cells ; Endoplasmic Reticulum Chaperone BiP ; Molecular Dynamics Simulation ; Drug Carriers/chemistry ; Nanoparticles/chemistry

In silico design of endothelin receptor antagonists using Monte Carlo-based QSAR modeling, molecular docking, and ADME profiling.

Authors: Marinković M Nikolić N Nikolić T et al.

Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2025 Dec; Vol. 141, pp. 109155. Date of Electronic Publication: 2025 Aug 20.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE

MeSH Terms: Quantitative Structure-Activity Relationship* , Molecular Docking Simulation* , Endothelin Receptor Antagonists*/chemistry , Endothelin Receptor Antagonists*/pharmacology , Drug Design*, Monte Carlo Method ; Humans ; Endothelin-1/chemistry ; Protein Binding

A computational framework for the design and development of ERK2 and multi-target ERK2/HDAC inhibitors.

Authors: Cebzan A Ruzic D Djokovic N et al.

Source: Computational biology and chemistry [Comput Biol Chem] 2025 Dec; Vol. 119, pp. 108543. Date of Electronic Publication: 2025 Jun 07.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE

MeSH Terms: Histone Deacetylase Inhibitors*/chemistry , Histone Deacetylase Inhibitors*/pharmacology , Histone Deacetylase Inhibitors*/chemical synthesis , Drug Design* , Protein Kinase Inhibitors*/chemistry , Protein Kinase Inhibitors*/pharmacology , Protein Kinase Inhibitors*/chemical synthesis , Mitogen-Activated Protein Kinase 1*/antagonists & inhibitors , Mitogen-Activated Protein Kinase 1*/metabolism , Histone Deacetylases*/metabolism, Quantitative Structure-Activity Relationship ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure

The Discovery of Gadopiclenol: An Example of Rational Drug Design?

Authors: Port M

Source: Investigative radiology [Invest Radiol] 2025 Dec 01; Vol. 60 (12), pp. 809-812. Date of Electronic Publication: 2025 Dec 01.

Publication Type: Journal Article; Review

Journal Info: Publisher: Lippincott Williams & Wilkins Country of Publication: United States NLM ID: 0045377 Publication Model: Electronic Cited Medium: Internet ISSN: 1536-0210 (Electronic) Linking ISSN: 00209996 NLM ISO Abbreviation: Invest Radiol Subsets: MEDLINE

MeSH Terms: Contrast Media*/chemistry , Contrast Media*/chemical synthesis , Magnetic Resonance Imaging*/methods , Drug Design* , Gadolinium*/chemistry , Organometallic Compounds*/chemistry , Organometallic Compounds*/chemical synthesis , Drug Discovery*, Humans

Antisense Versus Antigene in the Computer-Aided Design of Triplex-Forming Oligonucleotides (TFO): Insights from a Dual-Method Review, Combining Bibliometric and Systematic Review.

Authors: Hincapié-López M Marín-Alfonso J Romero-Riaño E et al.

Source: International journal of molecular sciences [Int J Mol Sci] 2025 Nov 12; Vol. 26 (22). Date of Electronic Publication: 2025 Nov 12.

Publication Type: Journal Article; Systematic Review; Review

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE

MeSH Terms: Oligonucleotides, Antisense*/chemistry , Oligonucleotides, Antisense*/therapeutic use , Computer-Aided Design* , Drug Design* , Oligonucleotides*/chemistry, Humans ; Bibliometrics ; Molecular Dynamics Simulation

Intelligent design and synthesis of nucleobase and amino acid-based ligands to inhibit the JAK2 enzyme to treat rheumatoid arthritis.

Authors: Zarei A Fatahi A

Source: Amino acids [Amino Acids] 2025 Nov 07; Vol. 57 (1), pp. 53. Date of Electronic Publication: 2025 Nov 07.

Publication Type: Journal Article

Journal Info: Publisher: Springer-Verlag Country of Publication: Austria NLM ID: 9200312 Publication Model: Electronic Cited Medium: Internet ISSN: 1438-2199 (Electronic) Linking ISSN: 09394451 NLM ISO Abbreviation: Amino Acids Subsets: MEDLINE

MeSH Terms: Arthritis, Rheumatoid*/drug therapy , Arthritis, Rheumatoid*/enzymology , Drug Design* , Amino Acids*/chemistry , Janus Kinase 2*/antagonists & inhibitors , Janus Kinase 2*/chemistry , Janus Kinase 2*/metabolism , Protein Kinase Inhibitors*/chemistry , Protein Kinase Inhibitors*/chemical synthesis , Protein Kinase Inhibitors*/pharmacology, Ligands ; Molecular Docking Simulation ; Humans ; Molecular Dynamics Simulation

Computer-Aided Drug Design Across Breast Cancer Subtypes: Methods, Applications and Translational Outlook.

Authors: Tian W Hu Y Gao X et al.

Source: International journal of molecular sciences [Int J Mol Sci] 2025 Nov 05; Vol. 26 (21). Date of Electronic Publication: 2025 Nov 05.

Publication Type: Journal Article; Review

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE

MeSH Terms: Breast Neoplasms*/drug therapy , Breast Neoplasms*/classification , Breast Neoplasms*/metabolism , Drug Design* , Computer-Aided Design* , Antineoplastic Agents*/therapeutic use , Antineoplastic Agents*/chemistry , Antineoplastic Agents*/pharmacology, Humans ; Female ; Molecular Dynamics Simulation ; Molecular Docking Simulation ; Receptor, ErbB-2/metabolism

In silico design of natural-based structures as drug candidates to inhibit ROS1 protein.

Authors: Maleki M Fattahi A

Source: Scientific reports [Sci Rep] 2025 Nov 03; Vol. 15 (1), pp. 38346. Date of Electronic Publication: 2025 Nov 03.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

MeSH Terms: Protein Kinase Inhibitors*/chemistry , Protein Kinase Inhibitors*/pharmacology , Protein-Tyrosine Kinases*/antagonists & inhibitors , Protein-Tyrosine Kinases*/chemistry , Protein-Tyrosine Kinases*/genetics , Protein-Tyrosine Kinases*/metabolism , Drug Design* , Proto-Oncogene Proteins*/antagonists & inhibitors , Proto-Oncogene Proteins*/chemistry , Proto-Oncogene Proteins*/genetics , Proto-Oncogene Proteins*/metabolism , Biological Products*/chemistry , Biological Products*/pharmacology, Humans ; Molecular Dynamics Simulation ; Molecular Docking Simulation ; Crizotinib/chemistry ; Crizotinib/pharmacology ; Protein Binding ; Computer Simulation ; Mutation

Transformer-Based Model for Drug Design and Therapy Response Prediction.

Authors: Gu Z Yu J

Source: Chemical biology & drug design [Chem Biol Drug Des] 2025 Nov; Vol. 106 (5), pp. e70200.

Publication Type: Journal Article; Review

Journal Info: Publisher: Wiley-Blackwell Country of Publication: England NLM ID: 101262549 Publication Model: Print Cited Medium: Internet ISSN: 1747-0285 (Electronic) Linking ISSN: 17470277 NLM ISO Abbreviation: Chem Biol Drug Des Subsets: MEDLINE

MeSH Terms: Drug Design*, Humans ; Algorithms ; Proteins/chemistry ; Proteins/metabolism ; Drug Discovery

Computational design and evaluation of low-toxicity saquinavir analogues targeting the catalytic dyad and oxyanion-hole loop of SARS-CoV-2 Mpro: insights from ensemble docking, molecular dynamics, dynamic undocking, and ADMET analysis.

Authors: Konidala KK Bommu U Yeguvapalli S

Source: Drug and chemical toxicology [Drug Chem Toxicol] 2025 Nov; Vol. 48 (6), pp. 1559-1573. Date of Electronic Publication: 2025 Jul 09.

Publication Type: Journal Article

Journal Info: Publisher: Taylor & Francis Group Country of Publication: United States NLM ID: 7801723 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1525-6014 (Electronic) Linking ISSN: 01480545 NLM ISO Abbreviation: Drug Chem Toxicol Subsets: MEDLINE

MeSH Terms: SARS-CoV-2*/drug effects , SARS-CoV-2*/enzymology , Coronavirus 3C Proteases*/metabolism , Coronavirus 3C Proteases*/antagonists & inhibitors , Coronavirus 3C Proteases*/chemistry , Saquinavir*/analogs & derivatives , Saquinavir*/pharmacology , Saquinavir*/toxicity , Saquinavir*/chemistry , Saquinavir*/pharmacokinetics , Drug Design* , COVID-19 Drug Treatment* , Antiviral Agents*/pharmacology , Antiviral Agents*/chemistry , Antiviral Agents*/toxicity, Molecular Docking Simulation ; Molecular Dynamics Simulation ; Humans ; COVID-19 ; Ligands

Comprehensive Insights Into Sulfanilamido-Based Medicinal Design and Research.

Authors: Wang YX Wang J Mou LL et al.

Source: Medicinal research reviews [Med Res Rev] 2025 Nov; Vol. 45 (6), pp. 1700-1817. Date of Electronic Publication: 2025 Jul 10.

Publication Type: Journal Article; Review

Journal Info: Publisher: Wiley Country of Publication: United States NLM ID: 8103150 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1098-1128 (Electronic) Linking ISSN: 01986325 NLM ISO Abbreviation: Med Res Rev Subsets: MEDLINE

MeSH Terms: Drug Design* , Sulfanilamides*/chemistry , Sulfanilamides*/pharmacology, Humans ; Animals ; Structure-Activity Relationship ; Anti-Bacterial Agents/chemistry ; Anti-Bacterial Agents/pharmacology

Identification of hub necroptosis-related targets and discovery of potential natural inhibitors in ulcerative colitis based on bioinformatics and computer-aided drug design.

Authors: Chen J Feng C Liu Y et al.

Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2025 Oct 24; Vol. 39 (2), pp. 96. Date of Electronic Publication: 2025 Oct 24.

Publication Type: Journal Article

Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE

MeSH Terms: Necroptosis*/drug effects , Necroptosis*/genetics , Colitis, Ulcerative*/drug therapy , Colitis, Ulcerative*/genetics , Colitis, Ulcerative*/pathology , Colitis, Ulcerative*/metabolism , Computational Biology* , Drug Design* , Computer-Aided Design* , Biological Products*/pharmacology , Biological Products*/chemistry, Humans ; Drug Discovery ; Machine Learning ; Molecular Dynamics Simulation ; Molecular Docking Simulation ; Single-Cell Analysis ; Protein Kinases

Sequence and Structure at Play in Designing Allosteric Drugs and Alleviating the Drug Resistance.

Authors: Tee WV Raechell Guarnera E et al.

Source: Journal of molecular biology [J Mol Biol] 2025 Oct 15; Vol. 437 (20), pp. 169206. Date of Electronic Publication: 2025 May 14.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 2985088R Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1089-8638 (Electronic) Linking ISSN: 00222836 NLM ISO Abbreviation: J Mol Biol Subsets: MEDLINE

MeSH Terms: Drug Design* , Drug Resistance* , Matrix Metalloproteinases*/chemistry , Matrix Metalloproteinases*/metabolism , Matrix Metalloproteinases*/genetics, Allosteric Regulation ; Allosteric Site ; Humans ; Models, Molecular ; Mutation ; Binding Sites

Designing Structure-specific and Switchable Allosteric Effectors for GPCRs Based on the Causality and Energetics of Inherent Signaling.

Authors: Dong B Tee WV Berezovsky IN

Source: Journal of molecular biology [J Mol Biol] 2025 Oct 15; Vol. 437 (20), pp. 169293. Date of Electronic Publication: 2025 Jun 11.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 2985088R Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1089-8638 (Electronic) Linking ISSN: 00222836 NLM ISO Abbreviation: J Mol Biol Subsets: MEDLINE

MeSH Terms: Signal Transduction* , Receptors, G-Protein-Coupled*/chemistry , Receptors, G-Protein-Coupled*/metabolism , Drug Design*, Humans ; Allosteric Regulation ; Ligands ; Receptors, Adrenergic, beta-2/chemistry ; Receptors, Adrenergic, beta-2/metabolism ; Protein Binding ; Allosteric Site ; Models, Molecular ; Glucagon-Like Peptide-1 Receptor/chemistry ; Glucagon-Like Peptide-1 Receptor/metabolism

Rational design of CZL-S092: A novel indazole-based PLK4 inhibitor targeting neuroblastoma through virtual screening and fragment-based drug design strategies.

Authors: Liu N Hu N Fan C et al.

Source: European journal of medicinal chemistry [Eur J Med Chem] 2025 Oct 15; Vol. 296, pp. 117867. Date of Electronic Publication: 2025 Jun 13.

Publication Type: Journal Article

Journal Info: Publisher: Editions Scientifiques Elsevier Country of Publication: France NLM ID: 0420510 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1768-3254 (Electronic) Linking ISSN: 02235234 NLM ISO Abbreviation: Eur J Med Chem Subsets: MEDLINE

MeSH Terms: Protein Serine-Threonine Kinases*/antagonists & inhibitors , Protein Serine-Threonine Kinases*/metabolism , Drug Design* , Antineoplastic Agents*/pharmacology , Antineoplastic Agents*/chemistry , Antineoplastic Agents*/chemical synthesis , Indazoles*/chemistry , Indazoles*/pharmacology , Indazoles*/chemical synthesis , Protein Kinase Inhibitors*/pharmacology , Protein Kinase Inhibitors*/chemistry , Protein Kinase Inhibitors*/chemical synthesis , Neuroblastoma*/drug therapy , Neuroblastoma*/pathology , Neuroblastoma*/metabolism, Humans ; Cell Proliferation/drug effects ; Structure-Activity Relationship ; Drug Screening Assays, Antitumor ; Molecular Structure ; Dose-Response Relationship, Drug ; Animals ; Cell Line, Tumor ; Mice ; Molecular Docking Simulation

Manifold-constrained nucleus-level denoising diffusion model for structure-based drug design.

Authors: Liu S Yan L Du W et al.

Source: Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2025 Oct 14; Vol. 122 (41), pp. e2415666122. Date of Electronic Publication: 2025 Oct 06.

Publication Type: Journal Article

Journal Info: Publisher: National Academy of Sciences Country of Publication: United States NLM ID: 7505876 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1091-6490 (Electronic) Linking ISSN: 00278424 NLM ISO Abbreviation: Proc Natl Acad Sci U S A Subsets: MEDLINE

MeSH Terms: Drug Design* , Antiviral Agents*/chemistry , Antiviral Agents*/pharmacology, SARS-CoV-2/drug effects ; Ligands ; Humans ; COVID-19 Drug Treatment ; COVID-19/virology