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Academic Journal

Insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment: A systematic review.

Authors : Chua HM; PAP Rashidah Sa'adatul Bolkiah Institute of Health Sciences, Universiti Brunei Darussalam, Gadong, Brunei Darussalam.; Moshawih S

Subjects: Anthraquinones*/Anthraquinones*/Anthraquinones*/chemistry ; Anthraquinones*/Anthraquinones*/Anthraquinones*/therapeutic use ; Anthraquinones*/Anthraquinones*/Anthraquinones*/pharmacology

Source: PloS one [PLoS One] 2024 May 22; Vol. 19 (5), pp. e0301396. Date of Electronic Publication: 2024 May 22 (Print Publication: 2024).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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Academic Journal

Design and Evaluation of NSAID Derivatives as AKR1C3 Inhibitors for Breast Cancer Treatment through Computer-Aided Drug Design and In Vitro Analysis.

Authors : Fonseca-Benítez V; Investigación en Química Aplicada INQA, Química Farmacéutica, Universidad El Bosque, Bogotá 11001, Colombia.; Acosta-Guzmán P

Subjects: Breast Neoplasms*/Breast Neoplasms*/Breast Neoplasms*/drug therapy ; Aldo-Keto Reductase Family 1 Member C3*/Aldo-Keto Reductase Family 1 Member C3*/Aldo-Keto Reductase Family 1 Member C3*/antagonists & inhibitors ; Drug Design*

Source: Molecules (Basel, Switzerland) [Molecules] 2024 Apr 16; Vol. 29 (8). Date of Electronic Publication: 2024 Apr 16.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Academic Journal

De Novo Design of Inhibitors of DNA Methyltransferase 1: A Critical Comparison of Ligand- and Structure-Based Approaches.

Authors : Prado-Romero DL; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, Mexico.; Saldívar-González FI

Subjects: DNA (Cytosine-5-)-Methyltransferase 1*/DNA (Cytosine-5-)-Methyltransferase 1*/DNA (Cytosine-5-)-Methyltransferase 1*/antagonists & inhibitors ; DNA (Cytosine-5-)-Methyltransferase 1*/DNA (Cytosine-5-)-Methyltransferase 1*/DNA (Cytosine-5-)-Methyltransferase 1*/metabolism ; Enzyme Inhibitors*/Enzyme Inhibitors*/Enzyme Inhibitors*/chemistry

Source: Biomolecules [Biomolecules] 2024 Jun 28; Vol. 14 (7). Date of Electronic Publication: 2024 Jun 28.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101596414 Publication Model: Electronic Cited Medium: Internet ISSN: 2218-273X

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Academic Journal

Adapt-cMolGPT: A Conditional Generative Pre-Trained Transformer with Adapter-Based Fine-Tuning for Target-Specific Molecular Generation.

Authors : Yoo S; Department of Artificial Intelligence, Sejong University, Seoul 05006, Republic of Korea.; Kim J

Subjects: Drug Design*; Drug Discovery/Drug Discovery/Drug Discovery/methods ; Algorithms

Source: International journal of molecular sciences [Int J Mol Sci] 2024 Jun 17; Vol. 25 (12). Date of Electronic Publication: 2024 Jun 17.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Integrating transformers and many-objective optimization for drug design.

Authors : Aksamit N; Department of Computer Science, Brock University, 1812 Sir Isaac Brock Way, St. Catharines, ON, L2S 3A1, Canada.; Hou J

Subjects: Drug Design* ; Algorithms*; Humans

Source: BMC bioinformatics [BMC Bioinformatics] 2024 Jun 08; Vol. 25 (1), pp. 208. Date of Electronic Publication: 2024 Jun 08.Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Electronic Cited Medium: Internet ISSN: 1471-2105

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Academic Journal

Computational Docking as a Tool in Guiding the Drug Design of Rutaecarpine Derivatives as Potential SARS-CoV-2 Inhibitors.

Authors : Lin S; Center for Chinese Medicine, Division of Life Science, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China.; State Key Laboratory of Molecular Neuroscience, Division of Life Science, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China.

Subjects: Indole Alkaloids*/Indole Alkaloids*/Indole Alkaloids*/pharmacology ; Indole Alkaloids*/Indole Alkaloids*/Indole Alkaloids*/chemistry ; SARS-CoV-2*/SARS-CoV-2*/SARS-CoV-2*/drug effects

Source: Molecules (Basel, Switzerland) [Molecules] 2024 Jun 03; Vol. 29 (11). Date of Electronic Publication: 2024 Jun 03.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Academic Journal

Design of new α-glucosidase inhibitors based on the bis-4-hydroxycoumarin skeleton: Synthesis, evaluation, and in silico studies.

Authors : Soleimani Z; Endocrinology and Metabolism Research Center, Endocrinology and Metabolism Clinical Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran.; Mohammadi M

Subjects: Glycoside Hydrolase Inhibitors*/Glycoside Hydrolase Inhibitors*/Glycoside Hydrolase Inhibitors*/pharmacology ; Glycoside Hydrolase Inhibitors*/Glycoside Hydrolase Inhibitors*/Glycoside Hydrolase Inhibitors*/chemistry ; Glycoside Hydrolase Inhibitors*/Glycoside Hydrolase Inhibitors*/Glycoside Hydrolase Inhibitors*/chemical synthesis

Source: Scientific reports [Sci Rep] 2024 Aug 12; Vol. 14 (1), pp. 18693. Date of Electronic Publication: 2024 Aug 12.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Academic Journal

Design, Synthesis, and Biological Evaluations of Novel Thiazolo[4,5-d]pyrimidine Corticotropin Releasing Factor (CRF) Receptor Antagonists as Potential Treatments for Stress Related Disorders and Congenital Adrenal Hyperplasia (CAH).

Authors : Islam MR; Department of Pharmaceutical Science, College of Pharmacy & Allied Health Professions, South Dakota State University, Brookings, SD 57007, USA.; Markatos C

Subjects: Receptors, Corticotropin-Releasing Hormone*/Receptors, Corticotropin-Releasing Hormone*/Receptors, Corticotropin-Releasing Hormone*/antagonists & inhibitors ; Receptors, Corticotropin-Releasing Hormone*/Receptors, Corticotropin-Releasing Hormone*/Receptors, Corticotropin-Releasing Hormone*/metabolism ; Pyrimidines*/Pyrimidines*/Pyrimidines*/chemistry

Source: Molecules (Basel, Switzerland) [Molecules] 2024 Aug 01; Vol. 29 (15). Date of Electronic Publication: 2024 Aug 01.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Academic Journal

Optimizing the resveratrol fragments for novel in silico hepatocellular carcinoma de novo drug design.

Authors : Naveed M; Department of Biotechnology, Faculty of Science and Technology, University of Central Punjab, Lahore, 54590, Punjab, Pakistan. .; Javed K

Subjects: Resveratrol*/Resveratrol*/Resveratrol*/pharmacology ; Resveratrol*/Resveratrol*/Resveratrol*/therapeutic use ; Carcinoma, Hepatocellular*/Carcinoma, Hepatocellular*/Carcinoma, Hepatocellular*/drug therapy

Source: Scientific reports [Sci Rep] 2024 Jul 28; Vol. 14 (1), pp. 17336. Date of Electronic Publication: 2024 Jul 28.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Academic Journal

Design and Synthesis of Novel Aminoindazole-pyrrolo[2,3- b ]pyridine Inhibitors of IKKα That Selectively Perturb Cellular Non-Canonical NF-κB Signalling.

Authors : Riley C; Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, 161 Cathedral Street, Glasgow G4 0RE, UK.; Ammar U

Subjects: I-kappa B Kinase*/I-kappa B Kinase*/I-kappa B Kinase*/metabolism ; I-kappa B Kinase*/I-kappa B Kinase*/I-kappa B Kinase*/antagonists & inhibitors ; NF-kappa B*/NF-kappa B*/NF-kappa B*/metabolism

Source: Molecules (Basel, Switzerland) [Molecules] 2024 Jul 26; Vol. 29 (15). Date of Electronic Publication: 2024 Jul 26.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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نتائج البحث

فلترة النتائج

Insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment: A systematic review.

Design and Evaluation of NSAID Derivatives as AKR1C3 Inhibitors for Breast Cancer Treatment through Computer-Aided Drug Design and In Vitro Analysis.

De Novo Design of Inhibitors of DNA Methyltransferase 1: A Critical Comparison of Ligand- and Structure-Based Approaches.

Adapt-cMolGPT: A Conditional Generative Pre-Trained Transformer with Adapter-Based Fine-Tuning for Target-Specific Molecular Generation.

Integrating transformers and many-objective optimization for drug design.

Computational Docking as a Tool in Guiding the Drug Design of Rutaecarpine Derivatives as Potential SARS-CoV-2 Inhibitors.

Design of new α-glucosidase inhibitors based on the bis-4-hydroxycoumarin skeleton: Synthesis, evaluation, and in silico studies.

Design, Synthesis, and Biological Evaluations of Novel Thiazolo[4,5-d]pyrimidine Corticotropin Releasing Factor (CRF) Receptor Antagonists as Potential Treatments for Stress Related Disorders and Congenital Adrenal Hyperplasia (CAH).

Optimizing the resveratrol fragments for novel in silico hepatocellular carcinoma de novo drug design.

Design and Synthesis of Novel Aminoindazole-pyrrolo[2,3- b ]pyridine Inhibitors of IKKα That Selectively Perturb Cellular Non-Canonical NF-κB Signalling.

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