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Molecular docking

Computational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV-2 spike protein with its target (humanACE2)

Samuel Egieyeh, Elizabeth Egieyeh, Sarel Malan, Alan Christofells, Burtram Fielding

published 08 Jan 2021

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Identification of a new myotropic decapeptide from the skin secretion of the red-eyed leaf frog, Agalychnis callidryas

Yitian Gao, Renjie Li, Wenqing Yang, Mei Zhou, Lei Wang, Chengbang Ma, Xinping Xi, Tianbao Chen, Chris Shaw, Di Wu

published 03 Dec 2020

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In silico and in vitro studies on the anti-cancer activity of andrographolide targeting survivin in human breast cancer stem cells

Septelia Inawati Wanandi, Agus Limanto, Elvira Yunita, Resda Akhra Syahrani, Melva Louisa, Agung Eru Wibowo, Sekar Arumsari

published 19 Nov 2020

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Aldose reductase inhibitor form Cassia glauca: A comparative study of cytotoxic activity with Ag nanoparticles (NPs) and molecular docking evaluation

Samir M. Osman, Nahla A. Ayoub, Safaa A. Hafez, Haitham A. Ibrahim, Mohamed A. El Raey, Soad Z. El-Emam, Ahmed A. Seada, Amr M. Saadeldeen

published 16 Oct 2020

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Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies

Sabri Ahmed Cherrak, Hafida Merzouk, Nassima Mokhtari-Soulimane

published 15 Oct 2020

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Pellucidin A promotes antinociceptive activity by peripheral mechanisms inhibiting COX-2 and NOS: In vivo and in silico study

Amanda Pâmela Santos Queiroz, Manolo Cleiton Costa Freitas, José Rogério A. Silva, Anderson Bentes Lima, Leila Sawada, Rayan Fidel Martins Monteiro, Ana Carolina Gomes Albuquerque de Freitas, Luís Antônio Loureiro Maués, Alberto Cardoso Arruda, Milton Nascimento Silva, Cristiane Socorro Ferraz Maia, Enéas Andrade Fontes-Júnior, José Luiz M. do Nascimento, Mara Silvia P. Arruda, Gilmara N. T. Bastos

published 17 Sep 2020

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Inhibitory effects of compounds from the roots of Potentilla longifolia on lipid accumulation

Shengxi Lin, Xiaoyan Zhao, Yunpeng Sun, Huan Liu, Mingyang Shang, Jinyan Gong, Qianqian Ma, Guangchun Piao, Haidan Yuan

published 09 Sep 2020

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Piperidine scaffold as the novel P2-ligands in cyclopropyl-containing HIV-1 protease inhibitors: Structure-based design, synthesis, biological evaluation and docking study

Huiyu Zhou, Mei Zhu, Ling Ma, Jinming Zhou, Biao Dong, Guoning Zhang, Shan Cen, Yucheng Wang, Juxian Wang

published 22 Jul 2020

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Inhibitory effect of a weight-loss Chinese herbal formula RCM-107 on pancreatic α-amylase activity: Enzymatic and in silico approaches

Shiqi Luo, George Binh Lenon, Harsharn Gill, Andrew Hung, Daniel A. Dias, Mingdi Li, Linh Toan Nguyen

published 29 Apr 2020

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Evaluating kratom alkaloids using PHASE

Christopher R. Ellis, Rebecca Racz, Naomi L. Kruhlak, Marlene T. Kim, Alexey V. Zakharov, Noel Southall, Edward G. Hawkins, Keith Burkhart, David G. Strauss, Lidiya Stavitskaya

published 03 Mar 2020

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Informatics investigations into anti-thyroid drug induced agranulocytosis associated with multiple HLA-B alleles

Kerry A. Ramsbottom, Daniel F. Carr, Daniel J. Rigden, Andrew R. Jones

published 06 Feb 2020

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Thymidine phosphorylase and prostrate cancer cell proliferation inhibitory activities of synthetic 4-hydroxybenzohydrazides: In vitro, kinetic, and in silico studies

Sumaira Javaid, Syed Muhammad Saad, Humaira Zafar, Rizwana Malik, Khalid Mohammed Khan, M. Iqbal Choudhary, Atta-ur Rahman

published 27 Jan 2020

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Antihypertensive activity, toxicity and molecular docking study of newly synthesized xanthon derivatives (xanthonoxypropanolamine)

Omprakash Goshain, Bahar Ahmed

published 15 Aug 2019

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