Role of water in the determination of protonation states of titratable residues

Zia, Syeda Rehana

doi:10.1007/s00894-021-04677-5

Cited by 2 publications

(2 citation statements)

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“…Thus, we assume these water molecules could influence the probability of a particular protonation state of histidine residues. 55 McCammon et al suggests that the number of interactions will be altered by changing the different protonation forms of ionizable residues and it maximizes the number of interactions. 56 Therefore, the 3 and 4…”

Section: Discussionmentioning

confidence: 99%

New biochemical insights into the dynamics of water molecules at the GMP or IMP binding site of human GMPR enzyme: A molecular dynamics study

et al. 2021

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Human GMP reductase (hGMPR) enzyme is involved in a cellular metabolic pathway, converting GMP into IMP, and also it is an important target for anti-leukemic agents.Present computational investigations explain dynamical behavior of water molecules during the conformational transition process from GMP to IMP using molecular dynamics simulations. Residues at substrate-binding site of cancerous protein (PDB Id. 2C6Q) are mostly more dynamic in nature than the normal protein (PDB Id. 2BLE).Nineteen conserved water molecules are identified at the GMP/IMP binding site and are classified as (i) conserved stable dynamic and (ii) infrequent dynamic. Water molecules W11, W14, and W16 are classified as conserved stable dynamic due to their immobile character, whereas remaining water molecules (

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Section: Discussionmentioning

confidence: 99%

New biochemical insights into the dynamics of water molecules at the GMP or IMP binding site of human GMPR enzyme: A molecular dynamics study

et al. 2021

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“…Whereas some researchers recently reported that the recommended range of lipid pKa was 6.6-6.9 for IM injection of mRNA to induce optimal immunogenicity [488]. To achieve the targeted pKa, the head group of the ionizable lipid usually contains at least one tertiary amine or two amino groups apart [489]. Examples include ethanolamine headgroup in L5 lipid (pKa 6.56), dimethylamine headgroup in DLin-MC3-DMA (pKa 6.44), and 2-ethylpiperidin headgroup in A18 (pH 6.6) [490].…”

Section: Rationale For Lipid Nanoparticles To Maximize Deliver Effici...mentioning

confidence: 99%

The use of RNA-based treatments in the field of cancer immunotherapy

Chehelgerdi

2023

Mol Cancer

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Over the past several decades, mRNA vaccines have evolved from a theoretical concept to a clinical reality. These vaccines offer several advantages over traditional vaccine techniques, including their high potency, rapid development, low-cost manufacturing, and safe administration. However, until recently, concerns over the instability and inefficient distribution of mRNA in vivo have limited their utility. Fortunately, recent technological advancements have mostly resolved these concerns, resulting in the development of numerous mRNA vaccination platforms for infectious diseases and various types of cancer. These platforms have shown promising outcomes in both animal models and humans. This study highlights the potential of mRNA vaccines as a promising alternative approach to conventional vaccine techniques and cancer treatment. This review article aims to provide a thorough and detailed examination of mRNA vaccines, including their mechanisms of action and potential applications in cancer immunotherapy. Additionally, the article will analyze the current state of mRNA vaccine technology and highlight future directions for the development and implementation of this promising vaccine platform as a mainstream therapeutic option. The review will also discuss potential challenges and limitations of mRNA vaccines, such as their stability and in vivo distribution, and suggest ways to overcome these issues. By providing a comprehensive overview and critical analysis of mRNA vaccines, this review aims to contribute to the advancement of this innovative approach to cancer treatment.

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Role of water in the determination of protonation states of titratable residues

Cited by 2 publications

References 40 publications

New biochemical insights into the dynamics of water molecules at the GMP or IMP binding site of human GMPR enzyme: A molecular dynamics study

New biochemical insights into the dynamics of water molecules at the GMP or IMP binding site of human GMPR enzyme: A molecular dynamics study

The use of RNA-based treatments in the field of cancer immunotherapy

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