Works matching DE "COMPUTER-assisted molecular modeling"

Results: 741

Incorporating specificity into optimization: evaluation of SPA using CSAR 2014 and CASF 2013 benchmarks.

Published in:

Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 3, p. 219, doi. 10.1007/s10822-016-9897-0

By:

Yan, Zhiqiang;
Wang, Jin

Publication type:

Article

A review of the current trends in computational approaches in drug design and metabolism.

Published in:

Discover Public Health, 2024, v. 21, n. 1, p. 1, doi. 10.1186/s12982-024-00229-3

By:

Ouma, Russell B. O.;
Ngari, Silas M.;
Kibet, Joshua K.

Publication type:

Article

Dissection of the role of a Src homology 3 domain in the evolution of binding preference of paralogous proteins.

Published in:

Genetics, 2024, v. 226, n. 1, p. 1, doi. 10.1093/genetics/iyad175

By:

Lemieux, Pascale;
Bradley, David;
Dubé, Alexandre K;
Dionne, Ugo;
Landry, Christian R

Publication type:

Article

Computer-aided modeling of the chemical process of drying of a moving dense multilayer mass of phosphorite pellets.

Published in:

Doklady Chemistry, 2017, v. 475, n. 2, p. 188, doi. 10.1134/S0012500817080031

By:

Meshalkin, V.;
Bobkov, V.;
Dli, M.;
Khodchenko, S.

Publication type:

Article

Combining Network Pharmacology with Molecular Docking for Mechanistic Research on Thyroid Dysfunction Caused by Polybrominated Diphenyl Ethers and Their Metabolites.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/2961747

By:

He, Qiaoyu;
Chen, Xiaopeng;
Liu, Jing;
Li, Chunxia;
Xing, Hong;
Shi, Yumeng;
Tang, Qian

Publication type:

Article

Identification of Peptides as Novel Inhibitors to Target IFN-γ, IL-3, and TNF-α in Systemic Lupus Erythematosus.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/1124055

By:

Mustafa, Ghulam;
Mahrosh, Hafiza Salaha;
Salman, Mahwish;
Sharif, Sumaira;
Jabeen, Raheela;
Majeed, Tanveer;
Tahir, Hafsah

Publication type:

Article

Pharmacological Mechanism of Danggui-Sini Formula for Intervertebral Disc Degeneration: A Network Pharmacology Study.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5165075

By:

Wang, Longjie;
Lin, Jialiang;
Li, Weishi

Publication type:

Article

Cytotoxic and Antifungal Amides Derived from Ferulic Acid: Molecular Docking and Mechanism of Action.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/3598000

By:

de Morais, Mayara Castro;
Perez-Castillo, Yunierkis;
Silva, Valdenizia Rodrigues;
Santos, Luciano de Souza;
Soares, Milena Botelho Pereira;
Bezerra, Daniel Pereira;
de Castro, Ricardo Dias;
de Sousa, Damião Pergentino

Publication type:

Article

Exploring the Molecular Mechanism of Action of Yinchen Wuling Powder for the Treatment of Hyperlipidemia, Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/9965906

By:

Ye, Jiahao;
Li, Lin;
Hu, Zhixi

Publication type:

Article

Study on the Mechanism of Liuwei Dihuang Pills in Treating Parkinson's Disease Based on Network Pharmacology.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/4490081

By:

Lin, Dongtao;
Zeng, Yudan;
Tang, Deyu;
Cai, Yongming

Publication type:

Article

Exploring Molecular Mechanisms Involved in the Development of the Depression-Like Phenotype in Interleukin-18-Deficient Mice.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/9975865

By:

Yamanishi, Kyosuke;
Miyauchi, Masahiro;
Mukai, Keiichiro;
Hashimoto, Takuya;
Uwa, Noriko;
Seino, Hitomi;
Li, Wen;
Gamachi, Naomi;
Hata, Masaki;
Kuwahara-Otani, Sachi;
Maeda, Seishi;
Watanabe, Yuko;
Yamanishi, Hiromichi;
Yagi, Hideshi;
Okamura, Haruki;
Matsunaga, Hisato

Publication type:

Article

Network Pharmacology-Based and Molecular Docking-Based Analysis of Suanzaoren Decoction for the Treatment of Parkinson's Disease with Sleep Disorder.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/1752570

By:

Liu, Yan-yun;
Yu, Li-hua;
Zhang, Juan;
Xie, Dao-jun;
Zhang, Xin-xiang;
Yu, Jia-ming

Publication type:

Article

Probing the Peculiarity of EhRabX10, a pseudoRab GTPase, from the Enteric Parasite Entamoeba histolytica through In Silico Modeling and Docking Studies.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/9913625

By:

Roy, Mrinalini;
Kaushik, Sanket;
Jyoti, Anupam;
Srivastava, Vijay Kumar

Publication type:

Article

Green Biosynthesis, Antioxidant, Antibacterial, and Anticancer Activities of Silver Nanoparticles of Luffa acutangula Leaf Extract.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5125681

By:

Nallappan, Devi;
Fauzi, Agustine Nengsih;
Krishna, Balam Satheesh;
Kumar, Basivi Praveen;
Reddy, Avula Vijaya Kumar;
Syed, Tasqeeruddin;
Reddy, Cirandur Suresh;
Yaacob, Nik Soriani;
Rao, Pasupuleti Visweswara

Publication type:

Article

Network Pharmacology-Based Identification of Potential Targets of Lonicerae japonicae Flos Acting on Anti-Inflammatory Effects.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5507003

By:

Guo, Xiaoying;
Yu, Xiao;
Zheng, Bingqing;
Zhang, Longfei;
Zhang, Fang;
Zhang, Yongqing;
Li, Jia;
Pu, Gaobin;
Zhang, Lijun;
Wu, Haifeng

Publication type:

Article

Molecular Docking and Simulation Studies of Antidiabetic Agents Devised from Hypoglycemic Polypeptide-P of Momordica charantia.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5561129

By:

Arif, Rawaba;
Ahmad, Sajjad;
Mustafa, Ghulam;
Mahrosh, Hafiza Salaha;
Ali, Muhammad;
Tahir ul Qamar, Muhammad;
Dar, Hafiza Rabia

Publication type:

Article

A Network Pharmacology and Molecular Docking Strategy to Explore Potential Targets and Mechanisms Underlying the Effect of Curcumin on Osteonecrosis of the Femoral Head in Systemic Lupus Erythematosus.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5538643

By:

Kang, Pan;
Wu, Zhiming;
Zhong, Yue;
Wang, Zihao;
Zhou, Chi;
Huo, Shaochuan;
Guo, Hai;
Li, Songtao;
Xu, Kun;
Liu, Lingyun;
Chen, Shuai;
Tang, Hongyu;
Wang, Haibin

Publication type:

Article

Network Pharmacology and Molecular Docking-Based Prediction of the Mechanism of Qianghuo Shengshi Decoction against Rheumatoid Arthritis.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6623912

By:

Zeng, Zhihao;
Hu, Jiaoting;
Jiang, Jieyi;
Xiao, Guanlin;
Yang, Ruipei;
Li, Sumei;
Li, Yangxue;
Huang, Huajing;
Zhong, Huixian;
Bi, Xiaoli

Publication type:

Article

Molecular Mechanism of Jinchan Oral Liquid in the Treatment of Children with Respiratory Syncytial Virus Pneumonia Based on Network Pharmacology and Molecular Docking Technology.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6471400

By:

Shen, Li;
Jiang, Yiguo;
Lu, Jinmiao;
Wang, Guangfei;
Zhang, Xiaolan;
He, Sumei;
Wang, Cheng;
Li, Zhiping

Publication type:

Article

3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Tubulin Inhibitors with Potential Anticancer Activity.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6480804

By:

Mirzaei, Salimeh;
Ghodsi, Razieh;
Hadizadeh, Farzin;
Sahebkar, Amirhossein

Publication type:

Article

Exploring the Pharmacological Mechanisms of Tripterygium wilfordii Hook F against Cardiovascular Disease Using Network Pharmacology and Molecular Docking.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5575621

By:

Huang, Bingwu;
Huang, Chengbin;
Zhu, Liuyan;
Xie, Lina;
Wang, Yi;
Zhu, Ning

Publication type:

Article

Combining Well-Tempered Metadynamics Simulation and SPR Assays to Characterize the Binding Mechanism of the Universal T-Lymphocyte Tetanus Toxin Epitope TT830-843.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5568980

By:

Brandt, Artur A. M. L.;
Rodrigues-da-Silva, Rodrigo N.;
Lima-Junior, Josué C.;
Alves, Carlos R.;
de Souza-Silva, Franklin

Publication type:

Article

An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/8853056

By:

Gurung, Arun Bahadur;
Ali, Mohammad Ajmal;
Lee, Joongku;
Farah, Mohammad Abul;
Al-Anazi, Khalid Mashay

Publication type:

Article

Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6661191

By:

Majeed, Arshia;
Hussain, Waqar;
Yasmin, Farkhanda;
Akhtar, Ammara;
Rasool, Nouman

Publication type:

Article

In Silico Characterization of Growth Differentiation Factors as Inhibitors of TNF-Alpha and IL-6 in Immune-Mediated Inflammatory Disease Rheumatoid Arthritis.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5538535

By:

Mustafa, Ghulam;
Mahrosh, Hafiza Salaha;
Arif, Rawaba

Publication type:

Article

Immunoinformatics and Molecular Docking Studies Predicted Potential Multiepitope-Based Peptide Vaccine and Novel Compounds against Novel SARS-CoV-2 through Virtual Screening.

Published in:

BioMed Research International, 2021, p. 1, doi. 10.1155/2021/1596834

By:

Waqas, Muhammad;
Haider, Ali;
Rehman, Abdur;
Qasim, Muhammad;
Umar, Ahitsham;
Sufyan, Muhammad;
Akram, Hafiza Nisha;
Mir, Asif;
Razzaq, Roha;
Rasool, Danish;
Tahir, Rana Adnan;
Sehgal, Sheikh Arslan

Publication type:

Article

Immunoinformatic evaluation of the cross-presentation of donor major histocompatibility derived epitopes by recipient major histocompatibility class i molecules in transplantation rejection.

Published in:

Indian Journal of Transplantation, 2023, v. 17, n. 4, p. 418, doi. 10.4103/ijot.ijot_4_22

By:

Koothradan, Suhana;
Elyas, K

Publication type:

Article

miR‐148a‐3p regulates proliferation and apoptosis of idiopathic gingival fibroma by targeting NPTX1.

Published in:

Oral Diseases, 2024, v. 30, n. 4, p. 2136, doi. 10.1111/odi.14655

By:

Sun, Yuyang;
Xie, Liangkun;
Ren, Xiaobin;
Ran, Liquan;
He, Hongbing;
Kong, Fanying;
Yang, Shuran;
Zhang, Mingzhu

Publication type:

Article

EUROPattern Suite technology for computer-aided immunofluorescence microscopy in autoantibody diagnostics.

Published in:

Lupus, 2015, v. 24, n. 4/5, p. 516, doi. 10.1177/0961203314559635

By:

Krause, C;
Ens, K;
Fechner, K;
Voigt, J;
Fraune, J;
Rohwäder, E;
Hahn, M;
Danckwardt, M;
Feirer, C;
Barth, E;
Martinetz, T;
Stöcker, W

Publication type:

Article

Computational analysis of 3D printing: Selecting the better among newly released materials.

Published in:

European Journal of Oral Sciences, 2024, v. 132, n. 3, p. 1, doi. 10.1111/eos.12987

By:

Namsoy, Ege;
Sadikoglu, Ismail Serhat;
Ozverel, Cenk Serhan;
Erdag, Emine

Publication type:

Article

In vitro and in silico cholinesterase inhibitory and antioxidant effects of essential oils and extracts of two new Salvia fruticosa mill. cultivars (Turgut and Uysal) and GC-MS analysis of the essential oils.

Published in:

International Journal of Environmental Health Research, 2024, v. 34, n. 2, p. 674, doi. 10.1080/09603123.2022.2163988

By:

Abacı, Nurten;
Senol Deniz, F. Sezer;
Ekhteiari Salmas, Ramin;
Uysal Bayar, Fatma;
Turgut, Kenan;
Orhan, Ilkay Erdogan

Publication type:

Article

Organophosphorus Flame Retardants and Metabolic Disruption: An in Silico, in Vitro, and in Vivo Study Focusing on Adiponectin Receptors.

Published in:

Environmental Health Perspectives, 2024, v. 132, n. 11, p. 117003-1, doi. 10.1289/EHP14634

By:

Ying Liu;
Xiaochun Ma;
Yifei Le;
Jiafan Feng;
Mengting Xu;
Wanyue Wang;
Cui Wang

Publication type:

Article

Dose Addition in the Induction of Craniofacial Malformations in Zebrafish Embryos Exposed to a Complex Mixture of Food-Relevant Chemicals with Dissimilar Modes of Action.

Published in:

Environmental Health Perspectives, 2022, v. 130, n. 4, p. 047003-1, doi. 10.1289/EHP9888

By:

Van Der Ven, Leo T. M.;
Van Ommeren, Paul;
Zwart, Edwin P.;
Gremmer, Eric R.;
Hodemaekers, Hennie M.;
Heusinkveld, Harm J.;
van Klaveren, Jacob D.;
Rorije, Emiel

Publication type:

Article

Role of Hepatocyte- and Macrophage-Specific PPAR<sub>γ</sub> in Hepatotoxicity Induced by Diethylhexyl Phthalate in Mice.

Published in:

Environmental Health Perspectives, 2022, v. 130, n. 1, p. 017005-1, doi. 10.1289/EHP9373

By:

Miao Xu;
Yongning Li;
Xiaohong Wang;
Qiannan Zhang;
Lei Wang;
Xin Zhang;
Wenming Cui;
Xiaomin Han;
Ning Ma;
Haishan Li;
Hongyun Fang;
Song Tang;
Jingguang Li;
Zhaoping Liu;
Hui Yang;
Xudong Jia

Publication type:

Article

Pharmacokinetic and molecular docking studies to design antimalarial compounds targeting Actin I.

Published in:

Environmental Health Perspectives, 2021, v. 129, n. 10, p. 4

By:

Guleria, Vandana;
Pal, Tarun;
Sharma, Bhanu;
Chauhan, Shweta;
Jaiswal, Varun

Publication type:

Article

Discovery of New Protein Targets of BPA Analogs and Derivatives Associated with Noncommunicable Diseases: A Virtual High-Throughput Screening.

Published in:

Environmental Health Perspectives, 2021, v. 129, n. 3, p. 037009-1, doi. 10.1289/EHP7466

By:

Montes-Grajales, Diana;
Morelos-Cortes, Xiomara;
Olivero-Verbel, Jesus

Publication type:

Article

Aromatic compounds and organic acids identified from Ganoderma formosanum exhibit synergistic anti-melanogenic effects.

Published in:

Journal of Food & Drug Analysis, 2024, v. 32, n. 4, p. 532, doi. 10.38212/2224-6614.3509

By:

Chen-Che Hsieh;
Chih-Yao Hou;
Hsiao-Yun Lei;
Khumsupan, Darin;
Huey-Jine Chai;
Pek-Kui Lim;
Cheng- Chih Hsu;
Sz-Jie Wu;
Kai-Wen Cheng;
Yi-Chen Chen;
Kuan-Chen Cheng

Publication type:

Article

Urolithin A exhibits a neuroprotective effect against Alzheimer's disease by inhibiting DYRK1A activity.

Published in:

Journal of Food & Drug Analysis, 2023, v. 31, n. 2, p. 358, doi. 10.38212/2224-6614.3462

By:

Huang-Ju Tu;
Chih-Jou Su;
Chao-Shiang Peng;
Tony Eight Lin;
Wei-Chun HuangFu;
Kai-Cheng Hsu;
Tsong-Long Hwang;
Shiow-Lin Pan

Publication type:

Article

In-silico efficacy of potential phytomolecules from Ayurvedic herbs as an adjuvant therapy in management of COVID-19.

Published in:

Journal of Food & Drug Analysis, 2021, v. 29, n. 4, p. 559, doi. 10.38212/2224-6614.3380

By:

Kumar, Bhanu;
Misra, Ankita;
Singh, Satyendra Pratap;
Dhar, Yogeshwar Vikram;
Rawat, Poonam;
Chattopadhyay, Debprasad;
Barik, Saroj Kanta;
Srivastava, Sharad

Publication type:

Article

A rapid strategy for screening high-efficiency PCSK9 inhibitors from Ginkgo biloba leaves by ligand fishing, HPLC-Q-TOF-MS and interdisciplinary assay.

Published in:

Journal of Food & Drug Analysis, 2020, v. 28, n. 2, p. 79, doi. 10.38212/2224-6614.1061

By:

Li Li;
Meng-Lin Fan;
Ya-Nan Li;
Ya-Xuan Huang;
Xiu-Feng Liu;
Ji-Hua Liu

Publication type:

Article

Potential mechanism of Taohong Siwu Decoction in preventing and treating postoperative delirium in intertrochanteric fracture patients based on retrospective analysis and network pharmacology.

Published in:

Journal of Orthopaedic Surgery & Research, 2024, v. 19, p. 1, doi. 10.1186/s13018-024-04854-1

By:

Ding, Zhihong;
Yu, Zhiyong;
Sun, Zhibo;
Liu, Xinghui;
Chen, Rong

Publication type:

Article

Potential mechanism of Taohong Siwu Decoction in preventing and treating postoperative delirium in intertrochanteric fracture patients based on retrospective analysis and network pharmacology.

Published in:

Journal of Orthopaedic Surgery & Research, 2024, v. 19, n. 1, p. 1, doi. 10.1186/s13018-024-04854-1

By:

Ding, Zhihong;
Yu, Zhiyong;
Sun, Zhibo;
Liu, Xinghui;
Chen, Rong

Publication type:

Article

Astaxanthin-mediated Nrf2 activation ameliorates glucocorticoid-induced oxidative stress and mitochondrial dysfunction and impaired bone formation of glucocorticoid-induced osteonecrosis of the femoral head in rats.

Published in:

Journal of Orthopaedic Surgery & Research, 2024, v. 19, n. 1, p. 1, doi. 10.1186/s13018-024-04775-z

By:

Wang, Weidan;
Jiang, Hongyi;
Yu, Jiachen;
Lou, Chao;
Lin, Jian

Publication type:

Article

Mechanism exploration of Osteoking in the treatment of lumbar disc herniation based on network pharmacology and molecular docking.

Published in:

Journal of Orthopaedic Surgery & Research, 2024, p. 1, doi. 10.1186/s13018-024-04570-w

By:

Luo, Xinlei;
Liu, Jingjing;
Wang, Xiaoxi;
Chen, Qiaojun;
Lei, Yanfa;
He, Zewei;
Wang, Xiaowei;
Ye, Yan;
Na, Qiang;
Lao, Changtao;
Yang, Zhengchang;
Jiang, Jun

Publication type:

Article

Phytochemical screening, molecular docking, antifertility investigations, and ADME potential of various extracts of Pandanus odoratissimus leaves.

Published in:

Journal of Complementary & Integrative Medicine, 2024, v. 21, n. 4, p. 490, doi. 10.1515/jcim-2024-0099

By:

Kumar, Satyender;
Kumar, Dinesh;
Sindhu, Rakesh K.;
Seema;
Devi, Manisha;
Sagar, Sneha

Publication type:

Article

The assessment of the mechanism of action of lauric acid in the context of oral cancer through integrative approach combining network pharmacology and molecular docking technology.

Published in:

Journal of Complementary & Integrative Medicine, 2024, v. 21, n. 1, p. 101, doi. 10.1515/jcim-2023-0262

By:

Buva, Kirti;
Kumbhar, Gauri M.;
Deshmukh, Ajinkya;
Ladke, Vaibhav Sunil

Publication type:

Article

Cinnamic acids as promising bioactive compounds for cancer therapy by targeting MAPK3: a computational simulation study.

Published in:

Journal of Complementary & Integrative Medicine, 2023, v. 20, n. 3, p. 621, doi. 10.1515/jcim-2023-0046

By:

Bayat, Zeynab;
Tarokhian, Aida;
Taherkhani, Amir

Publication type:

Article

Arq Ajīb – a wonder Unani formulation for inhibiting SARS-CoV-2 spike glycoprotein and main protease – an in silico approach.

Published in:

Journal of Complementary & Integrative Medicine, 2023, v. 20, n. 3, p. 637, doi. 10.1515/jcim-2021-0241

By:

Ahmed, N. Zaheer;
John Davis, G. Dicky;
Khan, Asim Ali;
Prabhakar, Lavanya;
Ram Paratap, Meena;
Afnaan, Zeba;
Devi Sri, Meera;
Anwar, Noman

Publication type:

Article

Degradation product of curcumin restrain Salmonella typhimurium virulent protein L-asparaginase.

Published in:

Journal of Complementary & Integrative Medicine, 2023, v. 20, n. 2, p. 413, doi. 10.1515/jcim-2021-0172

By:

Vimal, Archana;
Siddiqui, Mohammad Haris;
Verma, Ashish;
Kumar, Awanish

Publication type:

Article

Molecular docking and molecular dynamics approach to identify potential compounds in Huperzia squarrosa for treating Alzheimer's disease.

Published in:

Journal of Complementary & Integrative Medicine, 2022, v. 19, n. 4, p. 955, doi. 10.1515/jcim-2021-0462

By:

Tung, Bui Thanh;
Hang, Ta Thi Thu;
Kim, Nguyen Bao;
Nhung, Nguyen Hong;
Linh, Vu Khanh;
Thu, Dang Kim

Publication type:

Article