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Molecular docking

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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Hydrophobic Interactions Are a Key to MDM2 Inhibition by Polyphenols as Revealed by Molecular Dynamics Simulations and MM/PBSA Free Energy Calculations

Sharad Verma, Sonam Grover, Chetna Tyagi, Sukriti Goyal, Salma Jamal, Aditi Singh, Abhinav Grover

published 10 Feb 2016

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Identification of a Small Molecule Inhibitor of RAD52 by Structure-Based Selection

Katherine Sullivan, Kimberly Cramer-Morales, Daniel L. McElroy, David A. Ostrov, Kimberly Haas, Wayne Childers, Robert Hromas, Tomasz Skorski

published 19 Jan 2016

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Exploration of Novel Inhibitors for Bruton’s Tyrosine Kinase by 3D QSAR Modeling and Molecular Dynamics Simulation

Rohit Bavi, Raj Kumar, Light Choi, Keun Woo Lee

published 19 Jan 2016

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Modeling-Enabled Characterization of Novel NLRX1 Ligands

Pinyi Lu, Raquel Hontecillas, Vida Abedi, Shiv Kale, Andrew Leber, Chase Heltzel, Mark Langowski, Victoria Godfrey, Casandra Philipson, Nuria Tubau-Juni, Adria Carbo, Stephen Girardin, Aykut Uren, Josep Bassaganya-Riera

published 29 Dec 2015

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The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives

Stephanie Federico, Sara Redenti, Mattia Sturlese, Antonella Ciancetta, Sonja Kachler, Karl-Norbert Klotz, Barbara Cacciari, Stefano Moro, Giampiero Spalluto

published 01 Dec 2015

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Identification of a Novel Di-D-Fructofuranose 1,2’:2,3’ Dianhydride (DFA III) Hydrolysis Enzyme from Arthrobacter aurescens SK8.001

Shuhuai Yu, Xiao Wang, Tao Zhang, Timo Stressler, Lutz Fischer, Bo Jiang, Wanmeng Mu

published 10 Nov 2015

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Synthesis and Evaluation of Novel Triterpene Analogues of Ursolic Acid as Potential Antidiabetic Agent

Panpan Wu, Jie Zheng, Tianming Huang, Dianmeng Li, Qingqing Hu, Anming Cheng, Zhengyun Jiang, Luoying Jiao, Suqing Zhao, Kun Zhang

published 25 Sep 2015

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Androgen and Progesterone Receptors Are Targets for Bisphenol A (BPA), 4-Methyl-2,4-bis-(P-Hydroxyphenyl)Pent-1-Ene—A Potent Metabolite of BPA, and 4-Tert-Octylphenol: A Computational Insight

Mohd Rehan, Ejaz Ahmad, Ishfaq A. Sheikh, Adel M. Abuzenadah, Ghazi A. Damanhouri, Osama S. Bajouh, Samera F. AlBasri, Mansour M. Assiri, Mohd A. Beg

published 17 Sep 2015

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Unraveling Comparative Anti-Amyloidogenic Behavior of Pyrazinamide and D-Cycloserine: A Mechanistic Biophysical Insight

Sumit Kumar Chaturvedi, Nida Zaidi, Parvez Alam, Javed Masood Khan, Atiyatul Qadeer, Ibrar Ahmad Siddique, Shamoon Asmat, Yusra Zaidi, Rizwan Hasan Khan

published 27 Aug 2015

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A One Pot Synthesis of Novel Bioactive Tri-Substitute-Condensed-Imidazopyridines that Targets Snake Venom Phospholipase A₂

Nirvanappa C. Anilkumar, Mahalingam S. Sundaram, Chakrabhavi Dhananjaya Mohan, Shobith Rangappa, Krishna C. Bulusu, Julian E. Fuchs, Kesturu S. Girish, Andreas Bender, Basappa, Kanchugarakoppal S. Rangappa

published 21 Jul 2015

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