Emerging paradigms for target discovery of traditional medicines: A genome-wide pan-GPCR perspective

Authors: Bi, Zenghao ^{1, 2, 3, 6}, Li, Huan ^{2, 3, 4, 6}, Liang, Yuting ^{1, 2, 3, 6}, Sun, Dan ^{2, 3}, Liu, Songxin ^{2, 3, 5}, Chen, Wei ^{2, 3}, Leng, Liang ^{2, 3}, Song, Chi ^{2, 3}, Zhang, Sanyin ^{2, 3}, Cong, Zhaotong ^{2, 3, ∗}, Chen, Shilin ^{2, 3}

Source: In The Innovation 3 March 2025 6(3)

Phytochemical profiling, molecular docking, and ADMET evaluation of essential oils from Anaphalis busua and Anaphalis margaritacea in Uttarakhand's Himalayan Terrain

Authors: Ananya Bahuguna, Shiv Kumar Dubey, Arti

Source: Phytomedicine Plus, Vol 4, Iss 4, Pp 100645- (2024)

Subject Terms: Anaphalis busua, Anaphalis margaritacea, Essential oil, Isocaryophyllene, Molecular docking, Virtual ligand screening, Other systems of medicine, RZ201-999

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2667031324001192; https://doaj.org/toc/2667-0313

Access URL: https://doaj.org/article/56a4286d4d2b4f0aa26e6eab513d6ac9

Antioxidant Activity of Essential Oils

Contributors: Tit, Delia Mirela, Bungau, Simona Gabriela

Subject Terms: allyl compounds, molecular dynamic, antioxidant enzyme, oxidative stress, phytochemical study, Artemisia judaica, essential oil, wound healing, inflammatory markers, antibiofilm activity, antioxidant activity, Ammi visnaga L., chemical composition, gas chromatography-mass spectrometry, circular economy, volatile compounds, antioxidants, pro-oxidants, enzymatic activity, gas chromatography, proanthocyanidins, polyphenols, Salvia officinalis, chemical analysis, aromatherapy, inhalation, TBARS, FRAP, colour parameter, linseed and vitamin E, oregano and rosemary, microbiological profile, beef meat, phytochemicals, medicinal plants, plant-based nanostructures, eco-friendly nanotherapeutics, therapeutics, phytobiotics, apiaceae family, Valeriana pilosa, antioxidant activities, molecular docking, Embelia ribes Burm., Vidanga, essential oils/extracts, embelin, vilangin, pharmacology, phytochemistry, plant-based compounds, natural products, Amazon, medicinal plant, bioactive compounds, S. edelbergii, essential oils, GC-MS analysis, in vitro and in vivo biological activities, antioxidant, phytotoxic, molecular modeling, virtual ligand screening, Amazonian natural products, Artemia salina, 1,8-cineole, (Z)-α-trans-bergamotene, citrus essential oils, natural aromatic compounds, therapeutic effects of citrus EOs, characterization of citrus EOs, new species, Rosmarinus officinalis, Salvia rosmarinus, aromatic herbs, wastes, residues, LC-HRMS/MS, sweet orange, cold pressing, hydrodistillation, scavenging activity, reducing capacity, virulence factors, quorum sensing, Research and information: general, Biology, life sciences

File Description: application/octet-stream

Access URL: https://directory.doabooks.org/handle/20.500.12854/98897
https://mdpi.com/books/pdfview/book/6950

Identification of antiparasitic drug targets using a multi-omics workflow in the acanthocephalan model

Authors: Hanno Schmidt, Katharina Mauer, Manuel Glaser, Bahram Sayyaf Dezfuli, Sören Lukas Hellmann, Ana Lúcia Silva Gomes, Falk Butter, Rebecca C. Wade, Thomas Hankeln, Holger Herlyn

Source: BMC Genomics, Vol 23, Iss 1, Pp 1-16 (2022)

Subject Terms: Parasites, Anthelmintics, Target molecule, Virtual ligand screening, Active ingredients, Medical genomics, Biotechnology, TP248.13-248.65, Genetics, QH426-470

File Description: electronic resource

Relation: https://doaj.org/toc/1471-2164

Access URL: https://doaj.org/article/a3b5918acef8482ea504a636b130d8eb

Glycosidic vs. Aglycol Form of Natural Products as Putative Tyrosinase Inhibitors

Authors: Maria Evgenia Politi, Kostas Bethanis, Trias Thireou, Elias Christoforides

Source: Biophysica, Vol 1, Iss 4, Pp 458-473 (2021)

Subject Terms: tyrosinase, natural product, ligand screening, docking, MD, Biology (General), QH301-705.5

File Description: electronic resource

Relation: https://www.mdpi.com/2673-4125/1/4/33; https://doaj.org/toc/2673-4125

Access URL: https://doaj.org/article/e68d7d19a4864be89370e595d739cea7

Structure-based discovery of a novel small-molecule inhibitor of TEAD palmitoylation with anticancer activity

Authors: Artem Gridnev, Subhajit Maity, Jyoti R. Misra

Source: Frontiers in Oncology, Vol 12 (2022)

Subject Terms: YAP, TEAD, hippo signaling, cancer, small-molecule inhibitor, virtual ligand screening, Neoplasms. Tumors. Oncology. Including cancer and carcinogens, RC254-282

File Description: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fonc.2022.1021823/full; https://doaj.org/toc/2234-943X

Access URL: https://doaj.org/article/1d6482387d174a3f8c9e7eefcb9ca425

High-Efficiency Transformation and Expression of Genomic Libraries in Yeast

Authors: Mira Loock, Luiza Berenguer Antunes, Rhiannon T Heslop, Antonio Alfonso De Lauri, Andressa Brito Lira, Igor Cestari

Source: Methods and Protocols, Vol 6, Iss 5, p 89 (2023)

Subject Terms: genomic library, electroporation, transformation, protein–ligand screening, proteome display, Biology (General), QH301-705.5

File Description: electronic resource

Relation: https://www.mdpi.com/2409-9279/6/5/89; https://doaj.org/toc/2409-9279

Access URL: https://doaj.org/article/c7476b25e70345c787245a52bada1b26

Synthesis and Biological Activity of Piperine Derivatives as Potential PPARγ Agonists

Authors: Wang Y, Yao Y, Liu J, Wu L, Liu T, Cui J, Lee DYW

Source: Drug Design, Development and Therapy, Vol Volume 14, Pp 2069-2078 (2020)

Subject Terms: pparγ, piperine derivatives, ligand screening assay, molecular docking, Therapeutics. Pharmacology, RM1-950

File Description: electronic resource

Relation: https://www.dovepress.com/synthesis-and-biological-activity-of-piperine-derivatives-as-potential-peer-reviewed-article-DDDT; https://doaj.org/toc/1177-8881

Access URL: https://doaj.org/article/0a75b6a39b9b4b0395df7bf643e07855

Structural studies of P-type ATPase–ligand complexes using an X-ray free-electron laser

Contributors: Schlichting, Ilme [Max Planck Institute for Medical Research, Heidelberg (Germany)]

Source: IUCrJ; 2; 4

File Description: Medium: ED; Size: p. 409-420

Access URL: http://www.osti.gov/scitech/servlets/purl/1208835

The structural study of mutation-induced inactivation of human muscarinic receptor M4

Authors: Jingjing Wang, Meng Wu, Lijie Wu, Yueming Xu, Fei Li, Yiran Wu, Petr Popov, Lin Wang, Fang Bai, Suwen Zhao, Zhi-Jie Liu, Tian Hua

Source: IUCrJ, Vol 7, Iss 2, Pp 294-305 (2020)

Subject Terms: muscarinic acetylcholine receptors, g-protein-coupled receptors, m4, mutation design, ligand screening, parkinson's disease, alzheimer's disease, gpcrs, Crystallography, QD901-999

File Description: electronic resource

Relation: http://scripts.iucr.org/cgi-bin/paper?S2052252520000597; https://doaj.org/toc/2052-2525

Access URL: https://doaj.org/article/6d59c776379249c4ba811638d8011a9b

A two-stage computational approach to predict novel ligands for a chemosensory receptor

Authors: Amara Jabeen, Ramya Vijayram, Shoba Ranganathan

Source: Current Research in Structural Biology, Vol 2, Iss , Pp 213-221 (2020)

Subject Terms: Olfactory receptor, OR1A2, Molecular dynamics, Atomic property field, Virtual ligand screening, Binding free energy calculation, Biology (General), QH301-705.5

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2665928X20300210; https://doaj.org/toc/2665-928X

Access URL: https://doaj.org/article/02acfcddd2214207bb8b3cf7df70d71c

Parallel Interrogation of β-Arrestin2 Recruitment for Ligand Screening on a GPCR-Wide Scale using PRESTO-Tango Assay

Authors: Manel Zeghal, author¹, Geneviève Laroche, author¹, Patrick M. Giguère, author^{1, 2}

Source: Journal of Visualized Experiments. (157)

Availability: http://www.jove.com/video/60823

Phytochemical Profile, In Vitro Bioactivity Evaluation, In Silico Molecular Docking and ADMET Study of Essential Oils of Three Vitex Species Grown in Tarai Region of Uttarakhand

Authors: Himani Karakoti, Sonu Kumar Mahawer, Monika Tewari, Ravendra Kumar, Om Prakash, Mozaniel Santana de Oliveira, Dharmendra Singh Rawat

Source: Antioxidants, Vol 11, Iss 10, p 1911 (2022)

Subject Terms: natural products, bioactive compounds, antioxidant, phytotoxic, molecular modeling, virtual ligand screening, Therapeutics. Pharmacology, RM1-950

File Description: electronic resource

Relation: https://www.mdpi.com/2076-3921/11/10/1911; https://doaj.org/toc/2076-3921

Access URL: https://doaj.org/article/4996bc1098f1405fbe10225e69090002

Using reverse docking to identify potential targets for ginsenosides

Authors: Kichul Park, Art E. Cho

Source: Journal of Ginseng Research, Vol 41, Iss 4, Pp 534-539 (2017)

Subject Terms: drug target, ginsenoside, ligand screening, protein docking, reverse docking, Botany, QK1-989

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S1226845316300665; https://doaj.org/toc/1226-8453

Access URL: https://doaj.org/article/f8719c2f9e6549d2aff5d9f85e9c2bcc

Structure-based discovery of potent and selective melatonin receptor agonists

Authors: Nilkanth Patel, Xi Ping Huang, Jessica M Grandner, Linda C Johansson, Benjamin Stauch, John D McCorvy, Yongfeng Liu, Bryan Roth, Vsevolod Katritch

Source: eLife, Vol 9 (2020)

Subject Terms: GPCR, virtual ligand screening, melatonin, biased signaling, Medicine, Science, Biology (General), QH301-705.5

File Description: electronic resource

Relation: https://elifesciences.org/articles/53779; https://doaj.org/toc/2050-084X

Access URL: https://doaj.org/article/ae3b26d29f104825bba96ae407a6e98e

A Single Step in vitro Bioassay Mimicking TLR4-LPS Pathway and the Role of MD2 and CD14 Coreceptors

Authors: Pramod Jagtap, Puja Prasad, Abhishek Pateria, Sachin D. Deshmukh, Shalini Gupta

Source: Frontiers in Immunology, Vol 11 (2020)

Subject Terms: TLR4, MD2, CD14, LPS, ligand screening, in vitro bioassay, Immunologic diseases. Allergy, RC581-607

File Description: electronic resource

Relation: https://www.frontiersin.org/article/10.3389/fimmu.2020.00005/full; https://doaj.org/toc/1664-3224

Access URL: https://doaj.org/article/d3c31fee62484613bbcd5f2d9efc4bb3

Solid-Supported Proteins in the Liquid Chromatography Domain to Probe Ligand-Target Interactions

Authors: Marcela Cristina de Moraes, Carmen Lucia Cardoso, Quezia Bezerra Cass

Source: Frontiers in Chemistry, Vol 7 (2019)

Subject Terms: bioaffinity chromatography, ligand screening, ligand-target interactions, zonal bioaffinity chromatography, frontal bioaffinity chromatography, ligand fishing, Chemistry, QD1-999

File Description: electronic resource

Relation: https://www.frontiersin.org/article/10.3389/fchem.2019.00752/full; https://doaj.org/toc/2296-2646

Access URL: https://doaj.org/article/015037b28eba40adab939a8d0ead3620

Capturing the Interaction Kinetics of an Ion Channel Protein with Small Molecules by the Bio-layer Interferometry Assay

Authors: Bo Han, author¹, Man Zhang, author², Peng Sun, author¹, Shangwei Hou, author³

Source: Journal of Visualized Experiments. (133)

Availability: http://www.jove.com/video/56846

Benserazide, a dopadecarboxylase inhibitor, suppresses tumor growth by targeting hexokinase 2

Authors: Wei Li, Mengzhu Zheng, Shuangping Wu, Suyu Gao, Mei Yang, Zhimei Li, Qiuxia Min, Weiguang Sun, Lixia Chen, Guangya Xiang, Hua Li

Source: Journal of Experimental & Clinical Cancer Research, Vol 36, Iss 1, Pp 1-12 (2017)

Subject Terms: Benserazide, Colorectal cancer, Drug repurposing, HK2 inhibitor, Structure-based virtual ligand screening, Neoplasms. Tumors. Oncology. Including cancer and carcinogens, RC254-282

File Description: electronic resource

Relation: http://link.springer.com/article/10.1186/s13046-017-0530-4; https://doaj.org/toc/1756-9966

Access URL: https://doaj.org/article/c84227859c0449d7b927b44ce1593012

Synthesis, activity, and docking study of phenylthiazole acids as potential agonists of PPAR&gamma

Authors: Ma L, Wang T, Shi M, Ye H

Source: Drug Design, Development and Therapy, Vol 2016, Iss Issue 1, Pp 1807-1815 (2016)

Subject Terms: PPARγ, Phenylthiazole acids, Ligand screening assay, Docking study, Therapeutics. Pharmacology, RM1-950

File Description: electronic resource

Relation: https://www.dovepress.com/synthesis-activity-and-docking-study-of-phenylthiazole-acids-as-potent-peer-reviewed-article-DDDT; https://doaj.org/toc/1177-8881

Access URL: https://doaj.org/article/89905d2a0f364784b17948b301fc6b9e