A5037773526- Protein Structure and Dynamics
- Bacteriophages and microbial interactions
- Lipid Membrane Structure and Behavior
- Photoreceptor and optogenetics research
- Receptor Mechanisms and Signaling
- SARS-CoV-2 and COVID-19 Research
- Photosynthetic Processes and Mechanisms
- Computational Drug Discovery Methods
- Genomics and Phylogenetic Studies
- Spectroscopy Techniques in Biomedical and Chemical Research
- Adenosine and Purinergic Signaling
- Enzyme Structure and Function
- thermodynamics and calorimetric analyses
- Microtubule and mitosis dynamics
- Mass Spectrometry Techniques and Applications
- Machine Learning in Materials Science
- vaccines and immunoinformatics approaches
- Neuroscience and Neuropharmacology Research
- RNA and protein synthesis mechanisms
- ATP Synthase and ATPases Research
- Nanopore and Nanochannel Transport Studies
- Spectroscopy and Quantum Chemical Studies
- Bacterial Genetics and Biotechnology
- Neuropeptides and Animal Physiology
- Electron Spin Resonance Studies
Sechenov University
2018-2025
Shenzhen MSU-BIT University
2022-2025
Moscow Institute of Physics and Technology
2017-2022
Lomonosov Moscow State University
2012-2022
Shenzhen University
2022
Moscow State University
2021
Hong Kong Science and Technology Parks Corporation
2020
Insilicos (United States)
2019
University of Genoa
2014-2017
The emergence of the 2019 novel coronavirus (2019-nCoV), for which there is no vaccine or any known effective treatment created a sense urgency drug discovery approaches. One most important 2019-nCoV protein targets 3C-like protease crystal structure known. Most immediate efforts are focused on repurposing clinically-approved drugs and virtual screening molecules available from chemical libraries that may not work well. For example, IC50 lopinavir, an HIV inhibitor, against approximately 50...
<div> <p>The emergence of the 2019 novel coronavirus (COVID-19), for which there is no vaccine or any known effective treatment created a sense urgency drug discovery approaches. One most important COVID-19 protein targets 3C-like protease crystal structure known. Most immediate efforts are focused on repurposing clinically-approved drugs and virtual screening molecules available from chemical libraries that may not work well. For example, IC50 lopinavir, an HIV inhibitor,...
Abstract The light-driven sodium-pumping rhodopsin KR2 from Krokinobacter eikastus is the only non-proton cation active transporter with demonstrated potential for optogenetics. However, existing structural data on correspond exclusively to its ground state, and show no sodium inside protein, which hampers understanding of mechanism. Here we present crystal structure O-intermediate physiologically relevant pentameric form at resolution 2.1 Å, revealing a ion near retinal Schiff base,...
Abstract The complex pharmacology of G-protein-coupled receptors (GPCRs) is defined by their multi-state conformational dynamics. Single-molecule Förster Resonance Energy Transfer (smFRET) well suited to quantify dynamics for individual protein molecules; however, its application GPCRs challenging. Therefore, smFRET has been limited studies inter-receptor interactions in cellular membranes and detergent environments. Here, we performed experiments on functionally active human A 2A adenosine...
The emergence of the 2019 novel coronavirus (COVID-19), for which there is no vaccine or any known effective treatment created a sense urgency drug discovery approaches. One most important COVID-19 protein targets 3C-like protease crystal structure known. Most immediate efforts are focused on repurposing clinically-approved drugs and virtual screening molecules available from chemical libraries that may not work well. For example, IC50 lopinavir, an HIV inhibitor, against approximately 50...
Thirteen tubulin protofilaments, made of αβ-tubulin heterodimers, interact laterally to produce cytoskeletal microtubules. Microtubules exhibit the striking property dynamic instability, manifested in their intermittent growth and shrinkage at both ends. This behavior is key many cellular processes, such as cell division, migration, maintenance shape, etc. Although assembly disassembly microtubules known be linked hydrolysis a guanosine triphosphate molecule pocket β-tubulin, detailed...
The cutaneous delivery route currently accounts for almost 10% of all administered drugs and it is becoming more common. Chemical penetration enhancers (CPEs) increase the transport across skin layers by different mechanisms that depend on chemical nature enhancers. In our work, we created a enhancer database (CPE-DB) is, to best knowledge, first CPE database. We collected information about known their derivatives in single database, classified characterized molecular diversity terms...
Coronaviruses, especially severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), present an ongoing threat to human wellbeing. Consequently, elucidation of molecular determinants their function and interaction with the host is important task. Whereas some coronaviral proteins are extensively characterized, others remain understudied. Here, we use dynamics simulations analyze structure SARS-CoV-2 envelope (E) protein (a viroporin) in monomeric form. The consists hydrophobic α-helical...
Abstract The T5 family of viruses are tailed bacteriophages characterized by a long non-contractile tail. bacteriophage DT57C is closely related to the paradigmal phage, though it recognizes different receptor (BtuB) and features highly divergent lateral tail fibers (LTF). Considerable portions T5-like phages remain structurally uncharacterized. Here, we present structure determined cryo-EM, an atomic model virus, which was further explored using all-atom molecular dynamics simulations....
Many microtubule-associated proteins (MAPs) function under mechanical loads. Among them, motor and passive couplers link microtubules with other cytoskeletal filaments, membranous structures diverse scaffolds to enable cell shape changes, locomotion important processes. A key kinetochore complex, NDC80, transmits forces from microtubule disassembly chromosome motion during division. Recently, this complex has been shown detach more easily when pulled toward the minus-end of than in plus-end...
Cancer treatment remains a pressing challenge, with paclitaxel playing pivotal role in chemotherapy by disrupting mitotic spindle dynamics through microtubule stabilization. However, the molecular details of interaction β-tubulin, its target, remain elusive, impeding efforts to overcome drug resistance and optimize efficacy. Here, we employ extensive simulations probe binding modes within tubulin protofilaments. Our reveal spectrum poses, correlated conformational changes neighboring...
Phthalocyanines are aromatic macrocyclic compounds, which structurally related to porphyrins. In clinical practice, phthalocyanines used in fluorescence imaging and photodynamic therapy of cancer noncancer lesions. Certain forms the substituted polycationic metallophthalocyanines have been previously shown be active inactivation both Gram-negative Gram-positive bacteria; one them is zinc octakis(cholinyl)phthalocyanine (ZnPcChol8+). However, molecular details how these compounds translocate...
Amphiphilic copolymers composed of styrene and maleic acid (SMA) monomers caused a major methodical breakthrough in the study membrane proteins. They were found to directly release phospholipids proteins both from artificial natural lipid bilayers, yielding stable water-soluble discoidal SMA/lipid particles (SMALPs) uniform size. Although many empirical studies indicate great potency SMALPs for protein research, mechanisms their formation remain obscure. It is unknown which factors account...
Currently, SARS-CoV-2 causing coronavirus disease 2019 (COVID-19) is responsible for one of the most deleterious pandemics our time. The interaction between ACE2 receptors at surface human cells and viral Spike (S) protein triggers infection, making receptor-binding domain (RBD) S-protein a focal target neutralizing antibodies (Abs). Despite recent progress in development deployment vaccines, emergence novel variants insensitive to Abs produced response vaccine administration and/or...
Binding site prediction is a crucial step in understanding protein–ligand and protein–protein interactions (PPIs) with broad implications drug discovery bioinformatics. This study introduces Colabind, robust, versatile, user-friendly cloud-based approach that employs coarse-grained molecular dynamics simulations the presence of probes, mimicking fragments drug-like compounds. Our method has demonstrated high effectiveness when validated across diverse range biological targets spanning...
Oxidative stress induced by excessive production of reactive oxygen species (ROS) has been implicated in the etiology many human diseases. It reported that fullerenes and some their derivatives-carboxyfullerenes-exhibits a strong free radical scavenging capacity. The permeation C60-fullerene its amphiphilic derivatives-C3-tris-malonic-C60-fullerene (C3) D3-tris-malonyl-C60-fullerene (D3)-through lipid bilayer mimicking eukaryotic cell membrane was studied using molecular dynamics (MD)...
Antiseptics are an essential line of defense against bacterial and viral infections in modern medical practice. Many them supposed to act on microbial membranes. However, the detailed mechanisms their action still elusive. Here, we utilized coarse-grained molecular dynamics simulations investigate interactions different types cationic antiseptics (CAs) with a model membrane. The revealed qualitatively distinct patterns dynamic structural alterations membrane induced by although none caused...
The search for radioprotectors is an ambitious goal with many practical applications. Particularly, the improvement of human radioresistance space important task, which comes into view recent successes in industry. Currently, all radioprotective drugs can be divided two large groups differing their effectiveness depending on type exposure. first these radioprotectors, highly effective pulsed, and some types relatively short exposure to irradiation. second group consists long-acting...
Two-component systems (TCS) are widespread signaling present in all domains of life. TCS typically consist a signal receptor/transducer and response regulator. The receptors (histidine kinases, chemoreceptors photoreceptors) often embedded the membrane have similar modular structure. Chemoreceptors were shown to function highly ordered arrays, with trimers dimers being smallest functional unit. However, much less is known about photoreceptors. Here, we use small-angle scattering (SAS) show...
The bioactive lysophospholipid sphingosine-1-phosphate (S1P) acts via five different subtypes of S1P receptors (S1PRs) - S1P1-5. S1P5 is predominantly expressed in nervous and immune systems, regulating the egress natural killer cells from lymph nodes playing a role neurodegenerative disorders, as well carcinogenesis. Several S1PR therapeutic drugs have been developed to treat these diseases; however, they lack receptor subtype selectivity, which leads side effects. In this article, we...
Abstract Archaeal photoreceptors consist of sensory rhodopsins in complex with their cognate transducers. After light excitation, a two‐component signaling chain is activated, which homologous to the chemotactic cascades enterobacteria. The latter system has been studied detail. From structural and functional studies, picture emerges includes stable complexes, assemble receptor arrays displaying hexagonal elements. At this higher order level, signal amplification adaptation occur. Here, we...
All living organisms are subject to the aging process and experience effect of ionizing radiation throughout their life.There have been a number studies that linked accelerated aging, but comprehensive signalome analysis both processes was rarely conducted.Here we present comparative signaling pathway based transcriptomes fibroblasts irradiated with different doses radiation, replicatively aged collected from young, middle age old patients.We demonstrate significant concordance between...