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Molecular docking

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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Spectrophotometric and molecular modelling studies on in vitro interaction of tyrosine kinase inhibitor linifanib with bovine serum albumin

Tanveer A. Wani, Ahmed H. Bakheit, Seema Zargar, Mohammed A. Hamidaddin, Ibrahim A. Darwish

published 18 Apr 2017

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Structure based comprehensive modelling, spatial fingerprints mapping and ADME screening of curcumin analogues as novel ALR2 inhibitors

Sant Kumar Verma, Suresh Thareja

published 11 Apr 2017

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Towards a critical evaluation of an empirical and volume-based solvation function for ligand docking

Heloisa S. Muniz, Alessandro S. Nascimento

published 21 Mar 2017

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AMPK modulatory activity of olive–tree leaves phenolic compounds: Bioassay-guided isolation on adipocyte model and in silico approach

Cecilia Jiménez-Sánchez, Mariló Olivares-Vicente, Celia Rodríguez-Pérez, María Herranz-López, Jesús Lozano-Sánchez, Antonio Segura-Carretero, Alberto Fernández-Gutiérrez, José Antonio Encinar, Vicente Micol

published 09 Mar 2017

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Delineating Substrate Diversity of Disparate Short-Chain Dehydrogenase Reductase from Debaryomyces hansenii

Arindam Ghatak, Nagakumar Bharatham, Anirudh P. Shanbhag, Santanu Datta, Janani Venkatraman

published 20 Jan 2017

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Structure-Based Understanding of Binding Affinity and Mode of Estrogen Receptor α Agonists and Antagonists

Sehan Lee, Mace G. Barron

published 06 Jan 2017

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Inhibition of Helicobacter pylori and Its Associated Urease by Palmatine: Investigation on the Potential Mechanism

Jiang-Tao Zhou, Cai-Lan Li, Li-Hua Tan, Yi-Fei Xu, Yu-Hong Liu, Zhi-Zhun Mo, Yao-Xing Dou, Rui Su, Zi-Ren Su, Ping Huang, Jian-Hui Xie

published 03 Jan 2017

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Voltage-Dependent Anion Channel-1, a Possible Ligand of Plasminogen Kringle 5

Yin-ku Liang, Liu-jiao Bian

published 17 Oct 2016

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α-Mangostin Extraction from the Native Mangosteen (Garcinia mangostana L.) and the Binding Mechanisms of α-Mangostin to HSA or TRF

Ming Guo, Xiaomeng Wang, Xiaowang Lu, Hongzheng Wang, Peter E. Brodelius

published 01 Sep 2016

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A Comprehensive Spectroscopic and Computational Investigation to Probe the Interaction of Antineoplastic Drug Nordihydroguaiaretic Acid with Serum Albumins

Saima Nusrat, Mohammad Khursheed Siddiqi, Masihuz Zaman, Nida Zaidi, Mohammad Rehan Ajmal, Parvez Alam, Atiyatul Qadeer, Ali Saber Abdelhameed, Rizwan Hasan Khan

published 08 Jul 2016

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Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study

Carlos Navarro-Retamal, Carlos Gaete-Eastman, Raúl Herrera, Julio Caballero, Jans H. Alzate-Morales

published 14 Apr 2016

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Mutational and Structural Analysis of Conserved Residues in Ribose-5-Phosphate Isomerase B from Leishmania donovani: Role in Substrate Recognition and Conformational Stability

Preet Kamal Kaur, Neha Tripathi, Jayesh Desale, Soumya Neelagiri, Shailendra Yadav, Prasad V. Bharatam, Sushma Singh

published 08 Mar 2016

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