Cargando…

Synthesis, characterization, antibacterial activity of thiosemicarbazones derivatives and their computational approaches: Quantum calculation, molecular docking, molecular dynamic, ADMET, QSAR

The thiosemicarbazones and their derivatives have been recognized as antimicrobial agents against human pathogenic bacteria and fungi. Regarding these prospective, this study was designed to address the new antimicrobial agents from thiosemicarbazones and their derivatives. These derivatives were sy...

Descripción completa

Detalles Bibliográficos
Autores principales:	Alam, Mahbub, Abser, Mohammed Nurul, Kumer, Ajoy, Bhuiyan, Md Mosharef Hossain, Akter, Parul, Hossain, Md Emdad, Chakma, Unesco
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2023
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10245008/ https://www.ncbi.nlm.nih.gov/pubmed/37292281 http://dx.doi.org/10.1016/j.heliyon.2023.e16222

Ejemplares similares

Investigation of the New Inhibitors by Sulfadiazine and Modified Derivatives of α-D-glucopyranoside for White Spot Syndrome Virus Disease of Shrimp by In Silico: Quantum Calculations, Molecular Docking, ADMET and Molecular Dynamics Study
por: Kumer, Ajoy, et al.
Publicado: (2022)

A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations
por: Mortuza, Md. Golam, et al.
Publicado: (2023)

A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives
por: Akash, Shopnil, et al.
Publicado: (2023)

Developing the amazing photocatalyst of ZnAg(2)GeSe(4), ZnAg(2)Ge(0.93)Fe(0.07)Se(4) and ZnAg(2)Ge(0.86)Fe(0.14)Se(4) through the computational explorations by four DFT functionals
por: Kumer, Ajoy, et al.
Publicado: (2021)

Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer
por: Yadav, Dharmendra K, et al.
Publicado: (2017)

Analysis of Crystallographic Structures and Properties of Silver Nanoparticles Synthesized Using PKL Extract and Nanoscale Characterization Techniques
por: Ali, Md. Hazrat, et al.
Publicado: (2023)

QSAR Studies, Molecular Docking, Molecular Dynamics, Synthesis, and Biological Evaluation of Novel Quinolinone-Based Thiosemicarbazones against Mycobacterium tuberculosis
por: Valencia, Jhesua, et al.
Publicado: (2022)

3D-QSAR, docking and ADMET properties of aurone analogues as antimalarial agents
por: Hadni, Hanine, et al.
Publicado: (2020)

Synthesis of novel cytotoxic tetracyclic acridone derivatives and study of their molecular docking, ADMET, QSAR, bioactivity and protein binding properties
por: Veligeti, Rajkumar, et al.
Publicado: (2020)

The effect of alkyl chain and electronegative atoms in anion on biological activity of anilinium carboxylate bioactive ionic liquids and computational approaches by DFT functional and molecular docking
por: Kumer, Ajoy, et al.
Publicado: (2021)

Prediction of potential inhibitors of SARS-CoV-2 using 3D-QSAR, molecular docking modeling and ADMET properties
por: Khaldan, Ayoub, et al.
Publicado: (2021)

In-silico modelling studies of 5-benzyl-4-thiazolinone derivatives as influenza neuraminidase inhibitors via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions
por: Abdullahi, Mustapha, et al.
Publicado: (2022)

QSAR, ADMET In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Studies of Novel Bicyclo (Aryl Methyl) Benzamides as Potent GlyT1 Inhibitors for the Treatment of Schizophrenia
por: El fadili, Mohamed, et al.
Publicado: (2022)

3D-QSAR Studies, Molecular Docking, Molecular Dynamic Simulation, and ADMET Proprieties of Novel Pteridinone Derivatives as PLK1 Inhibitors for the Treatment of Prostate Cancer
por: Er-rajy, Mohammed, et al.
Publicado: (2023)

2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic Simulation Studies
por: Bathula, Sivakumar, et al.
Publicado: (2023)

Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein
por: Opo, Firoz A. Dain Md, et al.
Publicado: (2021)

In Silico Exploration of Aryl Halides Analogues as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and ADMET Screening
por: Ghaleb, Adib, et al.
Publicado: (2019)

2D-QSAR, molecular docking, drug-likeness, and ADMET/pharmacokinetic predictions of some non-small cell lung cancer therapeutic agents
por: Ibrahim, M.T., et al.
Publicado: (2022)

Modified coptisine derivatives as an inhibitor against pathogenic Rhizomucor miehei, Mycolicibacterium smegmatis (Black Fungus), Monkeypox, and Marburg virus by molecular docking and molecular dynamics simulation-based drug design approach
por: Akash, Shopnil, et al.
Publicado: (2023)

Rhamnopyranoside-Based Fatty Acid Esters as Antimicrobials: Synthesis, Spectral Characterization, PASS, Antimicrobial, and Molecular Docking Studies
por: Sanaullah, Abul Fazal Muhammad, et al.
Publicado: (2023)

Molecular docking and ADMET analysis of hydroxamic acids as HDAC2 inhibitors
por: Alsawalha, Murad, et al.
Publicado: (2019)

In silico design of EGFR(L858R/T790M/C797S) inhibitors via 3D-QSAR, molecular docking, ADMET properties and molecular dynamics simulations
por: Hadni, Hanine, et al.
Publicado: (2022)

Author Correction: Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein
por: Opo, Firoz A. Dain Md, et al.
Publicado: (2021)

Thiazole-Based Thiosemicarbazones: Synthesis, Cytotoxicity Evaluation and Molecular Docking Study
por: Gomha, Sobhi M, et al.
Publicado: (2021)

Amentoflavone derivatives significantly act towards the main protease (3CL(PRO)/M(PRO)) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology
por: Dey, Dipta, et al.
Publicado: (2022)

Exploration of In Vivo and In Vitro Biological Effects of Sonneratia caseolaris (L.) Fruits Supported by Molecular Docking and ADMET Study
por: Kundu, Pritam, et al.
Publicado: (2023)

Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions
por: Abdullahi, Mustapha, et al.
Publicado: (2022)

Antibacterial, Anticandidal, and Antibiofilm Potential of Fenchone: In Vitro, Molecular Docking and In Silico/ADMET Study
por: Ahmad, Wasim, et al.
Publicado: (2022)

QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate
por: Edache, Emmanuel Israel, et al.
Publicado: (2022)

Synthesis of New Derivatives of Benzylidinemalononitrile and Ethyl 2-Cyano-3-phenylacrylate: In Silico Anticancer Evaluation
por: Uddin, Kabir M., et al.
Publicado: (2023)

Monosubstituted Acetophenone Thiosemicarbazones as Potent Inhibitors of Tyrosinase: Synthesis, Inhibitory Studies, and Molecular Docking
por: Hałdys, Katarzyna, et al.
Publicado: (2021)

Molecular design, molecular docking and ADMET study of cyclic sulfonamide derivatives as SARS-CoV-2 inhibitors
por: TONG, Jian-Bo, et al.
Publicado: (2021)

Characterization, molecular modeling and pharmacology of some 2́-hydroxychalcone derivatives as SARS-CoV-2 inhibitor
por: Nasir Uddin, Mohammad, et al.
Publicado: (2022)

Study of novel triazolo-benzodiazepine analogues as antidepressants targeting by molecular docking and ADMET properties prediction
por: Belhassan, Assia, et al.
Publicado: (2019)

Prediction of Deleterious Non-synonymous SNPs of Human STK11 Gene by Combining Algorithms, Molecular Docking, and Molecular Dynamics Simulation
por: Islam, Md. Jahirul, et al.
Publicado: (2019)

In silico ADMET, molecular docking and molecular simulation-based study of glabridin’s natural and semisynthetic derivatives as potential tyrosinase inhibitors
por: Kumari, Arti, et al.
Publicado: (2022)

Lipoxygenase Inhibition Activity of Coumarin Derivatives—QSAR and Molecular Docking Study
por: Lončarić, Melita, et al.
Publicado: (2020)

Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties
por: Rocha, Jefferson A., et al.
Publicado: (2018)

Anti-COVID-19 terpenoid from marine sources: A docking, admet and molecular dynamics study
por: Sepay, Nayim, et al.
Publicado: (2021)

In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19
por: Vardhan, Seshu, et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_p9semvc68ohov2p0nhlmq283ok