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12,504 results for Molecular+Docking+Simulation

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ArticlesPeer ReviewedFull Text
Zika Virus NS3 Protease Pharmacophore Anchor Model and Drug Discovery
Author / Creator:Pathak, Nikhil ; Kuo, Yi-Ping ; Chang, Teng-Yuan ; Huang, Chin-Ting ; Hung, Hui-Chen ; Hsu, John Tsu-An ; Yu, Guann-Yi ; Yang, Jinn-Moon
Journal title:Scientific reports, 2020-06, Vol.10 (1), p.8929-8929
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Development and Assessment of 1,5-Diarylpyrazole/Oxime Hybrids Targeting EGFR and JNK-2 as Antiproliferative Agents: A Comprehensive Study through Synthesis, Molecular Docking, and Evaluation
Author / Creator:Abdelrahman, Kamal S ; Hassan, Heba A ; Abdel-Aziz, Salah A ; Marzouk, Adel A ; Shams, Raef ; Osawa, Keima ; Abdel-Aziz, Mohamed ; Konno, Hiroyuki
Journal title:Molecules (Basel, Switzerland), 2023-09, Vol.28 (18)
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Carvacrol derivatives as mushroom tyrosinase inhibitors; synthesis, kinetics mechanism and molecular docking studies
Author / Creator:Ashraf, Zaman ; Rafiq, Muhammad ; Nadeem, Humaira ; Hassan, Mubashir ; Afzal, Samina ; Waseem, Muhammad ; Afzal, Khurram ; Latip, Jalifah
Publisher:United States: Public Library of Science
Journal title:PloS one, 2017-05, Vol.12 (5), p.e0178069-e0178069
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GOMoDo: A GPCRs Online Modeling and Docking Webserver
Author / Creator:Sandal, Massimo ; Duy, Tran Phuoc ; Cona, Matteo ; Zung, Hoang ; Carloni, Paolo ; Musiani, Francesco ; Giorgetti, Alejandro
Publisher:United States: Public Library of Science
Journal title:PloS one, 2013-09, Vol.8 (9), p.e74092-e74092
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Modeling the assembly order of multimeric heteroprotein complexes
Author / Creator:Peterson, Lenna X. ; Togawa, Yoichiro ; Esquivel-Rodriguez, Juan ; Terashi, Genki ; Christoffer, Charles ; Roy, Amitava ; Shin, Woong-Hee ; Kihara, Daisuke
Publisher:United States: Public Library of Science
Journal title:PLoS computational biology, 2018-01, Vol.14 (1), p.e1005937
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Novel biphenyl ester derivatives as tyrosinase inhibitors: Synthesis, crystallographic, spectral analysis and molecular docking studies
Author / Creator:Kwong, Huey Chong ; Chidan Kumar, C. S. ; Mah, Siau Hui ; Chia, Tze Shyang ; Quah, Ching Kheng ; Loh, Zi Han ; Chandraju, Siddegowda ; Lim, Gin Keat
Publisher:United States: Public Library of Science
Journal title:PloS one, 2017-02, Vol.12 (2), p.e0170117-e0170117
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HLA-B59:01: a marker for Stevens–Johnson syndrome/toxic epidermal necrolysis caused by methazolamide in Han Chinese
Author / Creator:Yang, F ; Xuan, J ; Chen, J ; Zhong, H ; Luo, H ; Zhou, P ; Sun, X ; He, L ; Chen, S ; Cao, Z ; Luo, X ; Xing, Q
Publisher:London: Nature Publishing Group UK
Journal title:The pharmacogenomics journal, 2016-02, Vol.16 (1), p.83-87
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Resveratrol-based cinnamic ester hybrids: synthesis, characterization, and anti-inflammatory activity
Author / Creator:Ban-Feng Ruan ; Wei-Wei, Ge ; Hui-Jie, Cheng ; Hua-Jian, Xu ; Qing-Shan, Li ; Liu, Xin-Hua
Publisher:Abingdon: Taylor & Francis Ltd
Journal title:Journal of enzyme inhibition and medicinal chemistry, 2017-01, Vol.32 (1), p.1290
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Cryptotanshinone deregulates unfolded protein response and eukaryotic initiation factor signaling in acute lymphoblastic leukemia cells
Author / Creator:Wu, Ching-Fen ; Seo, Ean-Jeong ; Klauck, Sabine M. ; Efferth, Thomas
Publisher:Germany: Elsevier GmbH
Journal title:Phytomedicine (Stuttgart), 2016-02, Vol.23 (2), p.174-180
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Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors
Author / Creator:Owoloye, Afolabi J. ; Ligali, Funmilayo C. ; Enejoh, Ojochenemi A. ; Musa, Adesola Z. ; Aina, Oluwagbemiga ; Idowu, Emmanuel T. ; Oyebola, Kolapo M.
Publisher:United States: Public Library of Science
Journal title:PloS one, 2022-08, Vol.17 (8), p.e0268269-e0268269
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ArticlesPeer ReviewedFull Text
Molecular docking, simulation and binding free energy analysis of small molecules as Pf HT1 inhibitors
Author / Creator:Owoloye, Afolabi ; Ligali, Funmilayo ; Enejoh, Ojochenemi ; Musa, Adesola ; Oluwagbemiga Aina ; Idowu, Emmanuel ; Oyebola, Kolapo
Publisher:Public Library of Science
Journal title:PloS one, 2022-08, Vol.17 (8)
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Versatile properties of Opuntia ficus-indica (L.) Mill. flowers: In vitro exploration of antioxidant, antimicrobial, and anticancer activities, network pharmacology analysis, and In-silico molecular d...
Author / Creator:Mwaheb, Mai Ali ; Reda, Nashwa Mohamed ; El-Wetidy, Mohammad S. ; Sheded, Asmaa H. ; Al-Otibi, Fatimah ; Al-Hamoud, Gadah A. ; Said, Mohamed A. ; Aidy, Esraa A.
Publisher:United States: Public Library of Science
Journal title:PloS one, 2024-11, Vol.19 (11), p.e0313064
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Characterization of α-Glucosidase Inhibitors from Clinacanthus nutans Lindau Leaves by Gas Chromatography-Mass Spectrometry-Based Metabolomics and Molecular Docking Simulation
Author / Creator:Murugesu, Suganya ; Ibrahim, Zalikha ; Ahmed, Qamar-Uddin ; Nik Yusoff, Nik-Idris ; Uzir, Bisha-Fathamah ; Perumal, Vikneswari ; Abas, Faridah ; Saari, Khozirah ; El-Seedi, Hesham ; Khatib, Alfi
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2018-09, Vol.23 (9), p.2402
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Identification of Natural Compounds of the Apple as Inhibitors against Cholinesterase for the Treatment of Alzheimer’s Disease: An In Silico Molecular Docking Simulation and ADMET Study
Author / Creator:Jamal, Qazi Mohammad Sajid ; Khan, Mohammad Imran ; Alharbi, Ali H. ; Ahmad, Varish ; Yadav, Brijesh Singh
Publisher:Switzerland: MDPI AG
Journal title:Nutrients, 2023-03, Vol.15 (7), p.1579
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Synthesis, characterization, thermal properties, antimicrobial evaluation, ADMET study, and molecular docking simulation of new mono Cu (II) and Zn (II) complexes with 2-oxoindole derivatives
Author / Creator:Ragab, Ahmed ; Ammar, Yousry A ; Ezzat, Ahmed ; Mahmoud, Ammar M ; Mohamed, Mahmoud Basseem I ; El-Tabl, Abdou S ; Farag, Rabie S
Publisher:United States: Elsevier Ltd
Journal title:Computers in biology and medicine, 2022-06, Vol.145, p.105473-105473, Article 105473
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Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis
Author / Creator:Islam, Shabana ; Hussain, Erum Akbar ; Shujaat, Shahida ; Khan, Muhammad Umer ; Ali, Qurban ; Malook, Saif Ul ; Ali, Daoud
Publisher:Berlin/Heidelberg: Springer Berlin Heidelberg
Journal title:AMB Express, 2024-07, Vol.14 (1), p.81-18, Article 81
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Domino Multicomponent Approach for the Synthesis of Functionalized Spiro-Indeno[1,2-b]quinoxaline Heterocyclic Hybrids and Their Antimicrobial Activity, Synergistic Effect and Molecular Docking Simula...
Author / Creator:Almansour, Abdulrahman I. ; Arumugam, Natarajan ; Suresh Kumar, Raju ; Al-thamili, Dhaifallah M. ; Periyasami, Govindasami ; Ponmurugan, Karuppiah ; Al-Dhabi, Naif Abdullah ; Perumal, Karthikeyan ; Premnath, Dhanaraj
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2019-05, Vol.24 (10), p.1962
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Astragalin improves cognitive disorder in Alzheimer's disease: Based on network pharmacology and molecular docking simulation
Author / Creator:Du, Rui ; Pei, Hongyan ; He, Zhongmei ; Wang, Jin ; Zhou, Xiaohong ; Li, Wenyan ; Zhu, Diwei ; Zhang, Caiqun
Publisher:England: John Wiley & Sons, Inc
Journal title:CNS neuroscience & therapeutics, 2024-08, Vol.30 (8), p.e14799-n/a
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Enantioselective synthesis, characterization, molecular docking simulation and ADMET profiling of α-alkylated carbonyl compounds as antimicrobial agents
Author / Creator:Noser, Ahmed A. ; Ezzat, Mariam ; Mahmoud, Shimaa G. ; Selim, Adel I. ; Salem, Maha M.
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2024-05, Vol.14 (1), p.11586-11586, Article 11586
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Molecular docking simulation, drug-likeness assessment, and pharmacokinetic study of some cephalosporin analogues against a penicillin-binding protein of Salmonella typhimurium
Author / Creator:Ameji, Philip John ; Uzairu, Adamu ; Shallangwa, Gideon Adamu ; Uba, Sani
Publisher:England
Journal title:Journal of antibiotics, 2023-04, Vol.76 (4), p.211-224
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Showing 1 to 20 of 12,504 results

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Zika Virus NS3 Protease Pharmacophore Anchor Model and Drug Discovery

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Development and Assessment of 1,5-Diarylpyrazole/Oxime Hybrids Targeting EGFR and JNK-2 as Antiproliferative Agents: A Comprehensive Study through Synthesis, Molecular Docking, and Evaluation

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Carvacrol derivatives as mushroom tyrosinase inhibitors; synthesis, kinetics mechanism and molecular docking studies

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GOMoDo: A GPCRs Online Modeling and Docking Webserver

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Modeling the assembly order of multimeric heteroprotein complexes

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Novel biphenyl ester derivatives as tyrosinase inhibitors: Synthesis, crystallographic, spectral analysis and molecular docking studies

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HLA-B59:01: a marker for Stevens–Johnson syndrome/toxic epidermal necrolysis caused by methazolamide in Han Chinese

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Resveratrol-based cinnamic ester hybrids: synthesis, characterization, and anti-inflammatory activity

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Cryptotanshinone deregulates unfolded protein response and eukaryotic initiation factor signaling in acute lymphoblastic leukemia cells

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Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors

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Molecular docking, simulation and binding free energy analysis of small molecules as Pf HT1 inhibitors

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Versatile properties of Opuntia ficus-indica (L.) Mill. flowers: In vitro exploration of antioxidant, antimicrobial, and anticancer activities, network pharmacology analysis, and In-silico molecular d...

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Characterization of α-Glucosidase Inhibitors from Clinacanthus nutans Lindau Leaves by Gas Chromatography-Mass Spectrometry-Based Metabolomics and Molecular Docking Simulation

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Identification of Natural Compounds of the Apple as Inhibitors against Cholinesterase for the Treatment of Alzheimer’s Disease: An In Silico Molecular Docking Simulation and ADMET Study

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Synthesis, characterization, thermal properties, antimicrobial evaluation, ADMET study, and molecular docking simulation of new mono Cu (II) and Zn (II) complexes with 2-oxoindole derivatives

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Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis

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Domino Multicomponent Approach for the Synthesis of Functionalized Spiro-Indeno[1,2-b]quinoxaline Heterocyclic Hybrids and Their Antimicrobial Activity, Synergistic Effect and Molecular Docking Simula...

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Astragalin improves cognitive disorder in Alzheimer's disease: Based on network pharmacology and molecular docking simulation

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Enantioselective synthesis, characterization, molecular docking simulation and ADMET profiling of α-alkylated carbonyl compounds as antimicrobial agents

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Molecular docking simulation, drug-likeness assessment, and pharmacokinetic study of some cephalosporin analogues against a penicillin-binding protein of Salmonella typhimurium

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