ARTICLE
|
doi:10.20944/preprints202409.0437.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Molecular docking; Molecular dynamics; Toxicity; ADMET; Matched molecular pairs
Online: 5 September 2024 (12:36:13 CEST)
ARTICLE
|
doi:10.20944/preprints202108.0403.v1
Subject:
Engineering,
Bioengineering
Keywords:
Phytocompounds; Binding energy; ADMET; Molecular docking
Online: 19 August 2021 (12:05:34 CEST)
ARTICLE
|
doi:10.20944/preprints202210.0319.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Ochna kibbiensis; antimalarial prophylaxis; in silico; ADMET
Online: 21 October 2022 (03:47:26 CEST)
ARTICLE
|
doi:10.20944/preprints202107.0215.v1
Subject:
Chemistry And Materials Science,
Biomaterials
Keywords:
DFT; HOMO; LUMO; MEP; FMO; RDG; ADMET
Online: 9 July 2021 (10:22:59 CEST)
ARTICLE
|
doi:10.20944/preprints202103.0062.v1
Subject:
Medicine And Pharmacology,
Gastroenterology And Hepatology
Keywords:
Xanthohumol; Colon cancer; Molecular docking, DFT, ADMET
Online: 2 March 2021 (09:51:01 CET)
ARTICLE
|
doi:10.20944/preprints202301.0305.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Covid-19; Deoxy-D-glucose; molecular docking; ADMET
Online: 17 January 2023 (09:32:43 CET)
ARTICLE
|
doi:10.20944/preprints202111.0398.v1
Subject:
Medicine And Pharmacology,
Pharmacology And Toxicology
Keywords:
Aspergillus giganteus; Aspergillosis; Antagonism; Sarcin; ADMET; GC-MS
Online: 22 November 2021 (13:56:36 CET)
REVIEW
|
doi:10.20944/preprints202404.1065.v1
Subject:
Biology And Life Sciences,
Immunology And Microbiology
Keywords:
Anacardiaceae; gallic acid; ADMET; drug-likeness; Candida albicans; antifungal
Online: 16 April 2024 (17:13:39 CEST)
ARTICLE
|
doi:10.20944/preprints202105.0171.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
C. dichotoma; Flavonoids; Antidiabetic; alpha-glucosidase, alpha-amylase, Docking; ADMET
Online: 10 May 2021 (11:02:24 CEST)
ARTICLE
|
doi:10.20944/preprints202212.0008.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
COVID-19; molecular docking; ADMET; marine natural products; Chrysophaentin A; Hymenidin
Online: 1 December 2022 (03:51:30 CET)
ARTICLE
|
doi:10.20944/preprints202310.0396.v1
Subject:
Biology And Life Sciences,
Life Sciences
Keywords:
Pyrimidine; Homology Modelling; Pharmacophore Mapping; 3D-QSAR; Molecular Docking; ADMET; Drug Design
Online: 9 October 2023 (09:36:05 CEST)
ARTICLE
|
doi:10.20944/preprints202308.0997.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
Bigel; Calophyllum inophyllum; Calanolide A; Piscean collagen; Tamanu oil; Molecular Docking; ADMET
Online: 14 August 2023 (08:47:53 CEST)
ARTICLE
|
doi:10.20944/preprints202306.0038.v1
Subject:
Medicine And Pharmacology,
Pharmacy
Keywords:
Lagenaria siceraria; In silico study; Drug design; Diabetes mellitus; Molecular docking; ADMET
Online: 1 June 2023 (05:41:13 CEST)
ARTICLE
|
doi:10.20944/preprints202409.0123.v1
Subject:
Biology And Life Sciences,
Biology And Biotechnology
Keywords:
DYRK2; MD simulation; Autodock 4; ADMET parameters
Online: 3 September 2024 (11:31:08 CEST)
ARTICLE
|
doi:10.20944/preprints202305.1174.v2
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Eurycoma longifolia; quassinoids; cancer cell lines; apoptosis; TNF-α; DHFR; molecular docking; ADMET.
Online: 22 May 2023 (11:02:09 CEST)
ARTICLE
|
doi:10.20944/preprints202107.0564.v1
Subject:
Medicine And Pharmacology,
Immunology And Allergy
Keywords:
Neurological activity; GC-MS; ADMET profile; Molecular Docking; Beta-amyloid precursor protein; Alzheimer’s disease
Online: 26 July 2021 (10:27:40 CEST)
ARTICLE
|
doi:10.20944/preprints202008.0690.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Theopapuamides A-D; Virtual Screening; Chemoinformatics; Conceptual DFT; Computational Peptidology; Bioavailability; Bioactivity Scores; ADMET
Online: 31 August 2020 (03:57:38 CEST)
ARTICLE
|
doi:10.20944/preprints201711.0082.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
fatty hydroxamic acids; synthesis; spectroscopy; antioxidant activity; cytotoxic activity; biological targets; ADMET; safety profile
Online: 14 November 2017 (04:42:18 CET)
ARTICLE
|
doi:10.20944/preprints202408.1943.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
Thiopyrimidine; benzene-sulfonamides; antimicrobial activity; bactericidal activity; anti-virulence activity; in silico ADMET
Online: 28 August 2024 (03:10:11 CEST)
ARTICLE
|
doi:10.20944/preprints202306.1963.v1
Subject:
Medicine And Pharmacology,
Oncology And Oncogenics
Keywords:
Glioblastoma Multiform (GBM); Cancer Stem Cella (CSC); Molecular Dynamics Simulation; In-silico; Phytochemical Screening; FOXM1; ADMET
Online: 28 June 2023 (08:23:27 CEST)
ARTICLE
|
doi:10.20944/preprints202409.0270.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
Human papillomavirus; HPV 16 oncoproteins; Capsaicin; E6 and E7 oncoproteins; Molecular docking; ADMET studies; Molecular dynamic simulations
Online: 5 September 2024 (06:59:08 CEST)
ARTICLE
|
doi:10.20944/preprints202403.0457.v1
Subject:
Medicine And Pharmacology,
Veterinary Medicine
Keywords:
Newcastle disease virus; natural compounds; antiviral drugs; NDV; MD simulation; Hemagglutinin Neuraminidase; biological activity; ADMET; pharmacophore; screening
Online: 8 March 2024 (03:56:28 CET)
ARTICLE
|
doi:10.20944/preprints202312.0487.v1
Subject:
Chemistry And Materials Science,
Organic Chemistry
Keywords:
heterocyclization; Michael addition; dithiomalondiamides; dithiolo[3,4-b]pyridines; DFT calculations; reaction mechanism studies; herbicide safeners; molecular docking; ADMET properties.
Online: 7 December 2023 (07:07:11 CET)
ARTICLE
|
doi:10.20944/preprints202311.0365.v1
Subject:
Physical Sciences,
Other
Keywords:
ADMET; antimicrobial agents; effects of chain length; molecular docking; regioselective acylation; structure-activity relationship; sugar fatty acid ester (SFAE).
Online: 6 November 2023 (15:08:45 CET)
ARTICLE
|
doi:10.20944/preprints202407.1704.v1
Subject:
Biology And Life Sciences,
Virology
Keywords:
antivirals; wild-type yellow fever virus; Hippeastrum puniceum; natural compound, bioassay-guided fractionation; UHPLC-HRMS/MS; In silico ADMET prediction
Online: 22 July 2024 (11:56:36 CEST)
ARTICLE
|
doi:10.20944/preprints202311.0480.v1
Subject:
Medicine And Pharmacology,
Medicine And Pharmacology
Keywords:
Alzheimer's disease (AD); 4-amino-2,3-polymethylenequinolines; butylated hydroxytoluene (BHT); acetylcholinesterase (AChE); butyrylcholinesterase (BChE); antioxidants; ADMET; β-amyloid; molecular docking; quantum-chemical calculations
Online: 7 November 2023 (15:47:06 CET)
ARTICLE
|
doi:10.20944/preprints202105.0480.v1
Subject:
Biology And Life Sciences,
Biochemistry And Molecular Biology
Keywords:
camptothecin; drug distribution; drug-membrane interaction; biophysical profiling; biomimetic models; partition coefficient; ADMET/PK prediction; small and wide-angle X-ray diffraction; fluorescence spectroscopy; human serum albumin (HSA)
Online: 20 May 2021 (10:52:33 CEST)