Works about COMPUTER-assisted molecular modeling

Results: 792

In Silico Analysis of Ivermectin Interaction with NF-κB, MAPK10, and MAPK14 Inflammatory Agents as a Candidate for Treatment of COVID-19 Disease.

Published in:

Journal of Inflammatory Diseases, 2023, v. 27, n. 2, p. 1, doi. 10.69107/jid-150908

By:

Farasat, Alireza;
Hooshmand, Amir;
Zolghadr, Leila;
Gheibi, Nematollah

Publication type:

Article

Molecular Docking of Combretastatin Derivatives to Combat Human Cancer Cells.

Published in:

Journal of Patient Safety & Infection Control, 2024, v. 12, n. 1, p. 27, doi. 10.4103/jss.jss_82_23

By:

Chitnis, Kshitij;
Tuteja, Jasdev Singh;
Patidar, Priti

Publication type:

Article

In silico Method Potential Therapeutic Use of Janus Kinase Inhibitors as Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors.

Published in:

Journal of Patient Safety & Infection Control, 2023, v. 11, n. 3, p. 356, doi. 10.4103/jss.jss_156_22

By:

Gharge, Shankar;
Hiremath, Sushmita I.;
Menasinakai, Akshata S.;
Palled, Mahesh S.

Publication type:

Article

Study on the anti-HBV activity of matrine alkaloids from Oxytropis ochrocephala by MTT, 3d-QSAR, molecular docking and molecular dynamics simulation.

Published in:

Journal of Asian Natural Products Research, 2025, v. 27, n. 3, p. 442, doi. 10.1080/10286020.2024.2402369

By:

Zhang, Ya-Kun;
Tong, Jian-Bo;
Tan, Jing;
Yang, Min;
Xing, Xiao-Yu;
Zeng, Yan-Rong;
Xue, Zhan;
Tan, Cheng-Jian

Publication type:

Article

Kaempferol inhibited invasion and metastasis of gastric cancer cells by targeting AKT/GSK3β pathway based on network pharmacology and molecular docking.

Published in:

Journal of Asian Natural Products Research, 2025, v. 27, n. 3, p. 421, doi. 10.1080/10286020.2024.2387756

By:

Gao, Xia-Qing;
Li, Hai-Long;
Wang, Meng;
Yang, Chun-Ting;
Su, Rong;
Shao, Li-Hua

Publication type:

Article

Synthesis of scaberol C amino acid ester derivatives with anti-cancer activity.

Published in:

Journal of Asian Natural Products Research, 2025, v. 27, n. 2, p. 189, doi. 10.1080/10286020.2024.2380737

By:

Li, Cheng-Long;
Han, Zheng;
Luo, Dong-Ya;
Ren, Hui;
Ye, Li;
Yao, Guo-Dong;
Liu, Qing-Bo

Publication type:

Article

Screening of GLP-1r agonists from natural products using affinity ultrafiltration screening coupled with UPLC-ESI-Orbitrap-MS technology: a case study of Panax ginseng.

Published in:

Journal of Asian Natural Products Research, 2025, v. 27, n. 2, p. 176, doi. 10.1080/10286020.2024.2378821

By:

Wang, Hong-Ping;
Lin, Zhao-Zhou;
Yin, Qiong;
Du, Jing

Publication type:

Article

Bis-piperidine alkaloids from the peels of Areca catechu.

Published in:

Journal of Asian Natural Products Research, 2025, v. 27, n. 1, p. 11, doi. 10.1080/10286020.2024.2372383

By:

Zhang, Xia;
Wang, Fang-Xin;
Li, Zi-Wei;
Wang, Song;
Zhang, Shi-Qing;
Song, Min;
Zhang, Xiao-Qi

Publication type:

Article

Exploring the mechanism of Si-Miao-Yong-An decoction on heart failure based on molecular docking and network pharmacology.

Published in:

Journal of Asian Natural Products Research, 2024, v. 26, n. 12, p. 1502, doi. 10.1080/10286020.2024.2370409

By:

Qiu, Han;
Zhao, Sheng-Nan;
Han, Jin-Ling;
Yu, Miao;
Wang, Ruo-Di;
Fang, Jing-Ru;
Luo, Yan-Zhu;
Zhu, Ling-Juan;
Yao, Xin-Sheng

Publication type:

Article

Screening of potential α-glucosidase inhibitors from astragalus membranaceus by affinity ultrafiltration screening coupled with UPLC-ESI-Orbitrap-MS method.

Published in:

Journal of Asian Natural Products Research, 2024, v. 26, n. 11, p. 1348, doi. 10.1080/10286020.2024.2366007

By:

Wang, Hong-Ping;
Lin, Zhao-Zhou;
Zhao, Chen;
Yin, Qiong;
Jia, Jun

Publication type:

Article

Design, synthesis and biological activity of oxyevodiamine-based histone deacetylase 6 inhibitors.

Published in:

Journal of Asian Natural Products Research, 2024, v. 26, n. 11, p. 1328, doi. 10.1080/10286020.2024.2362383

By:

Li, Si-Yuan;
Guo, Jiang-shan;
Yang, Ya-Jun

Publication type:

Article

Three new antinociceptive diterpenoids from the fruits of Rhododendron molle.

Published in:

Journal of Asian Natural Products Research, 2024, v. 26, n. 9, p. 1024, doi. 10.1080/10286020.2024.2345826

By:

Zhu, Ying-Ying;
Liu, Yang-Lan;
Chai, Bing;
Su, Guo-Zhu;
Song, Yang;
Tan, Cheng-Yong;
Li, Yong;
Yu, Shi-Shan

Publication type:

Article

Flavonoids as potential KRAS inhibitors: DFT, molecular docking, molecular dynamics simulation and ADMET analyses.

Published in:

Journal of Asian Natural Products Research, 2024, v. 26, n. 8, p. 955, doi. 10.1080/10286020.2024.2343821

By:

Prinsa;
Saha, Supriyo;
Bulbul, Md Zahidul Haque;
Ozeki, Yasuhiro;
Alamri, Mubarak A.;
Kawsar, Sarkar M. A.

Publication type:

Article

Pyrogallol experimentally and theoretically suppressed advanced glycation end products (AGEs) formation, as one of the mechanisms involved in the chronic complications of the diabetes.

Published in:

Journal of Asian Natural Products Research, 2024, v. 26, n. 6, p. 726, doi. 10.1080/10286020.2023.2283478

By:

Dorali Beni, Ashkan;
Bahramikia, Seifollah

Publication type:

Article

Acetylcholinesterase inhibition studies of alkaloid components from Crinum asiaticum var. sinicum: in vitro assessments by molecular docking and molecular dynamics simulations.

Published in:

Journal of Asian Natural Products Research, 2024, v. 26, n. 5, p. 652, doi. 10.1080/10286020.2023.2269541

By:

Duc, Ngo Viet;
Trang, Vu Thi;
Tuan Anh, Hoang Le;
Vinh, Le Ba;
Phong, Nguyen Viet;
Thuan, Tran Quang;
Hieu, Ngo Van;
Dat, Nguyen Tien;
Nhan, Le Van;
Tuan, Do Thanh;
Tuan Anh, Le;
Thao, Do Thi;
Tai, Bui Huu;
Cuong, Nguyen Cao;
Lien, Le Quynh;
Yang, Seo Young

Publication type:

Article

Potent halogenated xanthone derivatives: synthesis, molecular docking and study on antityrosinase activity.

Published in:

Journal of Asian Natural Products Research, 2024, v. 26, n. 5, p. 575, doi. 10.1080/10286020.2023.2264784

By:

Baharuddin, Fatin Farhana;
Mad Nasir, Nadiah;
Tejo, Bimo Ario;
Koh, Soo Peng;
Ramakrishnan, Shuruti;
Nordin, Nur Qurratu Ain A.;
Adzahar, Anis Nasuha;
Devakrishnan, Pavithren;
Mohd Razib, Salsabiilaa

Publication type:

Article

Design, synthesis, and anti-tumor activity of derivatives of ring A and C-28 of asiatic acid.

Published in:

Journal of Asian Natural Products Research, 2024, v. 26, n. 4, p. 497, doi. 10.1080/10286020.2023.2253152

By:

Yan-Qiu, Meng;
Meng, Bei-Bei;
Xu, Dong-Ping;
Wang, Zhi-Qi;
Li, Jin-Ming;
Huang, Mei-Qi

Publication type:

Article

Two new bibenzyl methylglucosides as SIRT3 activators obtained through microbial transformation.

Published in:

Journal of Asian Natural Products Research, 2024, v. 26, n. 2, p. 269, doi. 10.1080/10286020.2023.2283483

By:

Wang, Yue;
Fu, Wei-Cheng;
Peng, Yu;
Zhang, Ying-Lu;
Chen, Jing-Jing;
Chen, Tian-Jiao;
Yang, Jin-Ling;
Gong, Ting;
Zhu, Ping

Publication type:

Article

Synthesis and anti-tumor activity of asiatic acid derivatives targeting VEGFR.

Published in:

Journal of Asian Natural Products Research, 2023, v. 25, n. 12, p. 1205, doi. 10.1080/10286020.2023.2202855

By:

Meng, Yan-Qiu;
Wang, Zhi-Qi;
Li, Jin-Ming;
Xu, Dong-Ping;
Meng, Bei-Bei;
Huang, Mei-Qi

Publication type:

Article

A new chromone from Kandelia candel endophytic fungus Aspergillus sp. ZJ-68.

Published in:

Journal of Asian Natural Products Research, 2023, v. 25, n. 11, p. 1125, doi. 10.1080/10286020.2023.2197226

By:

Liu, Wen-Bin;
Tang, Jing;
Li, Jia-Lin;
Chen, Chen;
Wu, Li;
Li, Jun-Sen;
Long, Yu-Hua

Publication type:

Article

Palladium-catalyzed synthesis and acetylcholinesterase inhibitory activity evaluation of 1-arylhuperzine A derivatives.

Published in:

Journal of Asian Natural Products Research, 2023, v. 25, n. 11, p. 1097, doi. 10.1080/10286020.2023.2196619

By:

Xu, Jin-Bu;
Miao, Shi-Xing;
Gao, Feng;
Wan, Lin-Xi

Publication type:

Article

A new oleanane-type triterpenoid saponin with α-glucosidase inhibitory activity from Camellia nitidissima.

Published in:

Journal of Asian Natural Products Research, 2023, v. 25, n. 9, p. 890, doi. 10.1080/10286020.2022.2152012

By:

Zhao, Miao;
Xian, Xiao-Ya;
Yan, Meng-Qi;
Zhou, Xian-Li;
Huang, Xiao;
Su, Yan-Qin;
Zou, Deng-Feng;
Liang, Cheng-Qin

Publication type:

Article

Astragaloside IV ameliorates metabolic disorder in db/db obese mice as a PPARγ antagonist.

Published in:

Journal of Asian Natural Products Research, 2023, v. 25, n. 5, p. 484, doi. 10.1080/10286020.2022.2098726

By:

Wu, Hui;
Wang, Gao-Rui;
Wang, Xin-Ting;
Bai, Yu-Yan;
Yuan, Jin-Feng;
Yang, Liu;
Huang, Fei;
Shi, Hai-Lian;
Wu, Xiao-Jun

Publication type:

Article

Design, synthesis and anti-tumor activity of asiatic acid derivatives as VEGF inhibitors.

Published in:

Journal of Asian Natural Products Research, 2023, v. 25, n. 4, p. 357, doi. 10.1080/10286020.2022.2093194

By:

Meng, Yan-Qiu;
Wu, Yue-Jiao;
Kuai, Zhen-Yu;
Ma, Jun-Jiao;
Wang, Zan;
Meng, Bei-Bei;
Wang, Zhi-Qi

Publication type:

Article

Design, synthesis and bioactivities evaluation of novel oleanolic acid derivatives as potent PI3K inhibitors.

Published in:

Journal of Asian Natural Products Research, 2023, v. 25, n. 3, p. 264, doi. 10.1080/10286020.2022.2066528

By:

Song, Yan-Ling;
Zhu, Ming-Xia;
Wang, Hai-Feng;
Meng, Yan-Qiu

Publication type:

Article

Prenylated xanthones with α-glucosidase and α-amylase inhibitory effects from the pericarp of Garcinia mangostana.

Published in:

Journal of Asian Natural Products Research, 2022, v. 24, n. 7, p. 624, doi. 10.1080/10286020.2021.1967328

By:

Yang, Lei;
Zhang, Dan;
Li, Jia-Bao;
Zhang, Xi;
Zhou, Nan;
Zhang, Wen-Yue;
Lu, Hui

Publication type:

Article

Design, synthesis, and insecticidal activities of propargyloxy-naphthalene-sulfonamide derivatives.

Published in:

Journal of Asian Natural Products Research, 2022, v. 24, n. 4, p. 361, doi. 10.1080/10286020.2021.1925254

By:

Zhao, Wang-Yu;
Yang, Chao-Fu;
Han, Li-Juan;
Zhou, Bo;
Li, Ai-Juan;
Liu, Lu-Lu;
Zhang, Zi-Wei;
Wang, Zi-Yu;
Wu, Wen-Jun;
Zhang, Ji-Wen

Publication type:

Article

Design, synthesis and antibacterial activity evaluation of pleuromutilin derivatives according to twin drug theory.

Published in:

Journal of Asian Natural Products Research, 2022, v. 24, n. 4, p. 371, doi. 10.1080/10286020.2021.1920581

By:

Liu, Hui-Xian;
Cui, Ge;
Ma, Dong-Lai;
Zhang, Yue;
Xue, Fei-Qun

Publication type:

Article

Bisabolanoic acid A, a new polychiral sesquiterpene with AChE inhibitory activity from a mangrove-derived fungus Colletotrichum sp.

Published in:

Journal of Asian Natural Products Research, 2022, v. 24, n. 1, p. 88, doi. 10.1080/10286020.2021.1873297

By:

Li, Kun-Long;
Dai, Yu;
She, Jiang-Lian;
Zeng, Yan-Bo;
Dai, Hao-Fu;
Ou, Shun-Ling;
Zhou, Xue-Feng;
Liu, Yong-Hong

Publication type:

Article

Design and synthesis of 7-diethylaminocoumarin-based 1,3,4-oxadiazole derivatives with anti-acetylcholinesterase activities.

Published in:

Journal of Asian Natural Products Research, 2021, v. 23, n. 9, p. 866, doi. 10.1080/10286020.2020.1803293

By:

Yu, Xiang;
Zhao, You-Fang;
Huang, Guo-Juan;
Chen, Ya-Fang

Publication type:

Article

Synthesis, antitumor activity, and molecular docking of (−)-epigallocatechin-3-gallate-4β-triazolopodophyllotoxin conjugates.

Published in:

Journal of Asian Natural Products Research, 2021, v. 23, n. 8, p. 772, doi. 10.1080/10286020.2020.1786066

By:

Zi, Cheng-Ting;
Yang, Liu;
Hu, Yue;
Zhang, Pan;
Tang, Han;
Zhang, Bang-Lei;
Shen, Xiao-Jing;
Kong, Qing-Hua;
Wang, Ya;
Wang, Xuan-Jun;
Sheng, Jun

Publication type:

Article

Characterization of chemical components with diuretic potential from Pyrrosia petiolosa.

Published in:

Journal of Asian Natural Products Research, 2021, v. 23, n. 8, p. 764, doi. 10.1080/10286020.2020.1786065

By:

Lang, Tian-Qiong;
Zhang, Yan;
Chen, Fei;
Luo, Guo-Yong;
Yang, Wu-De

Publication type:

Article

New triterpene sulfates from Vietnamese red alga Tricleocarpa fragilis and their α-glucosidase inhibitory activity.

Published in:

Journal of Asian Natural Products Research, 2021, v. 23, n. 8, p. 754, doi. 10.1080/10286020.2020.1783658

By:

Tran, Thi Van Anh;
Nguyen, Van Minh;
Nguyen, Thi Ai Nhung;
Nguyen, Dat Huy Thanh;
Tran, Duy Hien;
Bui, Thi Phuong Thuy;
Pham, Van Tat;
Nguyen, The Han

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

Morpholine-Substituted Tetrahydroquinoline Derivatives as Potential mTOR Inhibitors: Synthesis, Computational Insights, and Cellular Analysis.

Published in:

Cancers, 2025, v. 17, n. 5, p. 759, doi. 10.3390/cancers17050759

By:

Dey, Rajdeep;
Shaw, Suman;
Yadav, Ruchi;
Patel, Bhumika D.;
Bhatt, Hardik G.;
Natesan, Gopal;
Jha, Abhishek B.;
Chaube, Udit

Publication type:

Article

Molecular Subtypes of Vulvar Squamous Cell Carcinoma: The Significance of HPV-Independent/p53 Wild Type.

Published in:

Cancers, 2024, v. 16, n. 24, p. 4216, doi. 10.3390/cancers16244216

By:

Horn, Lars-Christian;
Brambs, Christine E.;
Gilks, Blake;
Hoang, Lien;
Singh, Naveena;
Hiller, Grit Gesine Ruth;
Hering, Kathrin;
McAlpine, Jessica N.;
Jamieson, Amy;
Alfaraidi, Mona;
Aktas, Bahriye;
Dornhöfer, Nadja;
Höhn, Anne Kathrin

Publication type:

Article

In Silico Design of Peptide Inhibitors Targeting HER2 for Lung Cancer Therapy.

Published in:

Cancers, 2024, v. 16, n. 23, p. 3979, doi. 10.3390/cancers16233979

By:

Alkhatabi, Heba Ahmed;
Alatyb, Hisham N.

Publication type:

Article

Artificial Intelligence–Driven Computational Approaches in the Development of Anticancer Drugs.

Published in:

Cancers, 2024, v. 16, n. 22, p. 3884, doi. 10.3390/cancers16223884

By:

Garg, Pankaj;
Singhal, Gargi;
Kulkarni, Prakash;
Horne, David;
Salgia, Ravi;
Singhal, Sharad S.

Publication type:

Article

Targeting PARP-1 and DNA Damage Response Defects in Colorectal Cancer Chemotherapy with Established and Novel PARP Inhibitors.

Published in:

Cancers, 2024, v. 16, n. 20, p. 3441, doi. 10.3390/cancers16203441

By:

Demuth, Philipp;
Thibol, Lea;
Lemsch, Anna;
Potlitz, Felix;
Schulig, Lukas;
Grathwol, Christoph;
Manolikakes, Georg;
Schade, Dennis;
Roukos, Vassilis;
Link, Andreas;
Fahrer, Jörg

Publication type:

Article

Novel DNA Repair Inhibitors Targeting XPG to Enhance Cisplatin Therapy in Non-Small Cell Lung Cancer: Insights from In Silico and Cell-Based Studies.

Published in:

Cancers, 2024, v. 16, n. 18, p. 3174, doi. 10.3390/cancers16183174

By:

Manguinhas, Rita;
Serra, Patrícia A.;
Gil, Nuno;
Rosell, Rafael;
Oliveira, Nuno G.;
Guedes, Rita C.

Publication type:

Article

Molecular Insights into the Anticancer Activity of Withaferin-A: The Inhibition of Survivin Signaling.

Published in:

Cancers, 2024, v. 16, n. 17, p. 3090, doi. 10.3390/cancers16173090

By:

Wadhwa, Renu;
Wang, Jia;
Shefrin, Seyad;
Zhang, Huayue;
Sundar, Durai;
Kaul, Sunil C.

Publication type:

Article

Molecular Analysis of Salivary and Lacrimal Adenoid Cystic Carcinoma.

Published in:

Cancers, 2024, v. 16, n. 16, p. 2868, doi. 10.3390/cancers16162868

By:

Powell, Sarah;
Kulakova, Karina;
Hanratty, Katie;
Khan, Rizwana;
Casserly, Paula;
Crown, John;
Walsh, Naomi;
Kennedy, Susan

Publication type:

Article

Sanguinarine Induces Necroptosis of HCC by Targeting PKM2 Mediated Energy Metabolism.

Published in:

Cancers, 2024, v. 16, n. 14, p. 2533, doi. 10.3390/cancers16142533

By:

Kong, Rui;
Wang, Nan;
Zhou, Chunli;
Zhou, Yuqing;
Guo, Xiaoyan;
Wang, Dongyan;
Shi, Yihai;
Wan, Rong;
Zheng, Yuejuan;
Lu, Jie

Publication type:

Article

Discovering Potential in Non-Cancer Medications: A Promising Breakthrough for Multiple Myeloma Patients.

Published in:

Cancers, 2024, v. 16, n. 13, p. 2381, doi. 10.3390/cancers16132381

By:

Al-Odat, Omar S.;
Nelson, Emily;
Budak-Alpdogan, Tulin;
Jonnalagadda, Subash C.;
Desai, Dhimant;
Pandey, Manoj K.

Publication type:

Article

Computational Approach for the Development of pH-Selective PD-1/PD-L1 Signaling Pathway Inhibition in Fight with Cancer.

Published in:

Cancers, 2024, v. 16, n. 13, p. 2295, doi. 10.3390/cancers16132295

By:

McDowell, Roderick C.;
Booth, Jordhan D.;
McGowan, Allyson;
Kolodziejczyk, Wojciech;
Hill, Glake A.;
Banerjee, Santanu;
Feng, Manliang;
Kapusta, Karina

Publication type:

Article

P18: Novel Anticancer Peptide from Induced Tumor-Suppressing Cells Targeting Breast Cancer and Bone Metastasis.

Published in:

Cancers, 2024, v. 16, n. 12, p. 2230, doi. 10.3390/cancers16122230

By:

Cui, Changpeng;
Huo, Qingji;
Xiong, Xue;
Na, Sungsoo;
Mitsuda, Masaru;
Minami, Kazumasa;
Li, Baiyan;
Yokota, Hiroki

Publication type:

Article

The Nitro Group Reshapes the Effects of Pyrido[3,4- g ]quinazoline Derivatives on DYRK/CLK Activity and RNA Splicing in Glioblastoma Cells.

Published in:

Cancers, 2024, v. 16, n. 4, p. 834, doi. 10.3390/cancers16040834

By:

Borisevich, Sophia S.;
Aksinina, Tatiana E.;
Ilyina, Margarita G.;
Shender, Victoria O.;
Anufrieva, Ksenia S.;
Arapidi, Georgij P.;
Antipova, Nadezhda V.;
Anizon, Fabrice;
Esvan, Yannick J.;
Giraud, Francis;
Tatarskiy, Victor V.;
Moreau, Pascale;
Shakhparonov, Mikhail I.;
Pavlyukov, Marat S.;
Shtil, Alexander A.

Publication type:

Article

Understanding the Role of Activation Loop Mutants in Drug Efficacy for FLT3-ITD.

Published in:

Cancers, 2023, v. 15, n. 22, p. 5426, doi. 10.3390/cancers15225426

By:

Kazi, Julhash U.;
Al Ashiri, Lina;
Purohit, Rituraj;
Rönnstrand, Lars

Publication type:

Article

Exploring the Tumor-Suppressing Potential of PSCA in Pancreatic Ductal Adenocarcinoma.

Published in:

Cancers, 2023, v. 15, n. 20, p. 4917, doi. 10.3390/cancers15204917

By:

Li, Kexin;
Huo, Qingji;
Minami, Kazumasa;
Tamari, Keisuke;
Ogawa, Kazuhiko;
Na, Sungsoo;
Fishel, Melissa L.;
Li, Bai-Yan;
Yokota, Hiroki

Publication type:

Article

GradWise: A Novel Application of a Rank-Based Weighted Hybrid Filter and Embedded Feature Selection Method for Glioma Grading with Clinical and Molecular Characteristics.

Published in:

Cancers, 2023, v. 15, n. 18, p. 4628, doi. 10.3390/cancers15184628

By:

Tasci, Erdal;
Jagasia, Sarisha;
Zhuge, Ying;
Camphausen, Kevin;
Krauze, Andra Valentina

Publication type:

Article