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Molecular docking

Identification, structure-activity relationship and in silico molecular docking analyses of five novel angiotensin I-converting enzyme (ACE)-inhibitory peptides from stone fish (Actinopyga lecanora) hydrolysates

Shehu Muhammad Auwal, Najib Zainal Abidin, Mohammad Zarei, Chin Ping Tan, Nazamid Saari

published 30 May 2019

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Molecular mechanisms involved in drug-induced liver injury caused by urate-lowering Chinese herbs: A network pharmacology study and biology experiments

Fan Li, Yi-Zhu Dong, Dan Zhang, Xiao-Meng Zhang, Zhi-Jian Lin, Bing Zhang

published 29 May 2019

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Chemical profile of Lippia thymoides, evaluation of the acetylcholinesterase inhibitory activity of its essential oil, and molecular docking and molecular dynamics simulations

Sebastião Gomes Silva, Renato Araújo da Costa, Mozaniel Santana de Oliveira, Jorddy Neves da Cruz, Pablo Luis B. Figueiredo, Davi do Socorro Barros Brasil, Lidiane Diniz Nascimento, Antônio Maia de Jesus Chaves Neto, Raul Nunes de Carvalho Junior, Eloisa Helena de Aguiar Andrade

published 08 Mar 2019

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Electrochemical, spectroscopic and theoretical monitoring of anthracyclines’ interactions with DNA and ascorbic acid by adopting two routes: Cancer cell line studies

Fouzia Perveen, Nasima Arshad, Rumana Qureshi, Jahanzaib Nowsherwan, Aiesha Sultan, Bushra Nosheen, Hummera Rafique

published 29 Oct 2018

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Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties

Jefferson A. Rocha, Nayra C. S. Rego, Bruna T. S. Carvalho, Francisco I. Silva, Jose A. Sousa, Ricardo M. Ramos, Ionara N. G. Passos, Josué de Moraes, Jose R. S. A. Leite, Francisco C. A. Lima

published 26 Jun 2018

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Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking

Christopher R. Ellis, Naomi L. Kruhlak, Marlene T. Kim, Edward G. Hawkins, Lidiya Stavitskaya

published 24 May 2018

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Interaction of microtubule depolymerizing agent indanocine with different human αβ tubulin isotypes

Bajarang Vasant Kumbhar, Dulal Panda, Ambarish Kunwar

published 27 Mar 2018

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Molecular modeling, dynamics simulations, and binding efficiency of berberine derivatives: A new group of RAF inhibitors for cancer treatment

Parham Jabbarzadeh Kaboli, Patimah Ismail, King-Hwa Ling

published 22 Mar 2018

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Computational study of HIV gp120 as a target for polyanionic entry inhibitors: Exploiting the V3 loop region

Louis R. Hollingsworth IV, Anne M. Brown, Richard D. Gandour, David R. Bevan

published 18 Jan 2018

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Inhibition of HEWL fibril formation by taxifolin: Mechanism of action

Mohsen Mahdavimehr, Ali Akbar Meratan, Maryam Ghobeh, Atiyeh Ghasemi, Ali Akbar Saboury, Mohsen Nemat-Gorgani

published 13 Nov 2017

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Emodin reverses leukemia multidrug resistance by competitive inhibition and downregulation of P-glycoprotein

Hongping Min, Miaomiao Niu, Weilin Zhang, Jia Yan, Jiachang Li, Xiying Tan, Bo Li, Mengxiang Su, Bin Di, Fang Yan

published 09 Nov 2017

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A Sequence in the loop domain of hepatitis C virus E2 protein identified in silico as crucial for the selective binding to human CD81

Chun-Chun Chang, Hao-Jen Hsu, Jui-Hung Yen, Shih-Yen Lo, Je-Wen Liou

published 08 May 2017

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Tyrosinase inhibitory activity, molecular docking studies and antioxidant potential of chemotypes of Lippia origanoides (Verbenaceae) essential oils

Alessandra P. da Silva, Natália de F. Silva, Eloísa Helena A. Andrade, Tais Gratieri, William N. Setzer, José Guilherme S. Maia, Joyce Kelly R. da Silva

published 01 May 2017

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