An ensemble docking calculation of lysozyme and HyHEL-10: Insight into the binding mechanism

2017 ◽  
Author(s):  
Takefumi Yamashita ◽  
Yuichiro Takamatsu
Keyword(s):  
Binding Mechanism ◽  
Ensemble Docking ◽  
Docking Calculation ◽  
Insight Into

scholarly journals Exploring the effect of ritonavir and TMC-310911 on SARS-CoV-2 and SARS-CoV main proteases: potential from a molecular perspective

2021 ◽  
Vol 7 (1) ◽  
pp. FSO640
Author(s):  
Opeyemi S Soremekun ◽  
Kehinde F Omolabi ◽  
Adeniyi T Adewumi ◽  
Mahmoud ES Soliman
Keyword(s):  
Computational Algorithm ◽  
Clinical Results ◽  
Therapeutic Activity ◽  
Binding Mechanism ◽  
Insight Into

Aim: As coronavirus (CoV) disease 2019-associated pneumonia spreads globally, there has been an urgent need to combat the spread and develop vaccines. Materials & methods: We used an integrated computational algorithm to explore the binding mechanism of TMC-310911/ritonavir (RVT) with SARS-CoV-2 and SARS-CoV main proteases. Results: RVT and TMC-310911 had favorable interactions with the proteases, and these high interactions are facilitated by some significant residues such as Asn133, Gly195 and Gln192. Our study further implicated two important rings in the structure of RVT as a possible chemical culprit in its therapeutic activity. Conclusion: Although there are conflicting clinical results on the therapeutic potency of RVT in the treatment of coronavirus disease 2019, our findings provided molecular insight into the binding mechanism of TMC-310911 and RVT with SARS-CoV-2 and SARS-CoV main proteases.

scholarly journals Insight Into the Binding Mechanism of p53/pDIQ-MDMX/MDM2 With the Interaction Entropy Method

2019 ◽  
Vol 7 ◽  
Author(s):  
Mengxin Li ◽  
Yalong Cong ◽  
Yuchen Li ◽  
Susu Zhong ◽  
Ran Wang ◽  
...  
Keyword(s):  
Entropy Method ◽  
Binding Mechanism ◽  
Insight Into

Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: a molecular simulation study

2019 ◽  
Vol 21 (24) ◽  
pp. 12931-12947 ◽  
Author(s):  
Tianli Xie ◽  
Jie Yu ◽  
Weitao Fu ◽  
Zhe Wang ◽  
Lei Xu ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Dna Methyltransferase ◽  
Rational Design ◽  
Binding Mechanism ◽  
Selective Inhibitors ◽  
Selective Binding ◽  
Simulation Techniques ◽  
Insight Into

Molecular simulation techniques help with the rational design of novel selective inhibitors targeting certain DNA methyltransferase isoforms, which is beneficial for more refined treatments of epigenetic related cancer and other diseases.

Biophysical insight into the binding mechanism of doxofylline to bovine serum albumin: An in vitro and in silico approach

2021 ◽  
Vol 249 ◽  
pp. 119296
Author(s):  
Sharmin Siddiqui ◽  
Faisal Ameen ◽  
Tasneem Kausar ◽  
Shahid M. Nayeem ◽  
Sayeed Ur Rehman ◽  
...  
Keyword(s):  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
In Silico ◽  
Bovine Serum ◽  
Binding Mechanism ◽  
Insight Into

scholarly journals Native Mass Spectrometry Gives Insight into the Allosteric Binding Mechanism of M2 Pyruvate Kinase to Fructose-1,6-Bisphosphate

Biochemistry ◽  
2018 ◽  
Vol 57 (11) ◽  
pp. 1685-1689 ◽  
Author(s):  
Agni F. M. Gavriilidou ◽  
Finn P. Holding ◽  
Daniel Mayer ◽  
Joseph E. Coyle ◽  
Dmitry B. Veprintsev ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Pyruvate Kinase ◽  
Native Mass Spectrometry ◽  
Binding Mechanism ◽  
Fructose 1,6 Bisphosphate ◽  
Insight Into
Sign in / Sign up

Export Citation Format

Share Document