[Evaluation of the accuracy of modern intraocular lens calculation formulas when optical biometry is not possible].

Purpose: This study evaluates the accuracy of modern intraocular lens (IOL) calculation formulas using axial length (AL) data obtained by ultrasound biometry (UBM) compared to the third-generation SRK/T calculator.

Material And Methods: The study included 230 patients (267 eyes) with severe lens opacities that prevented optical biometry, who underwent phacoemulsification (PE) with IOL implantation. IOL power calculation according to the SRK/T formula was based on AL and anterior chamber depth obtained by UBM (Tomey Biometer Al-100) and keratometry on the Topcon KR 8800 autorefractometer.

Platinum(IV) compounds as potential drugs: a quantitative structure-activity relationship study.

Introduction: Machine learning methods, coupled with a tremendous increase in computer power in recent years, are promising tools in modern drug design and drug repurposing.

Methods: Machine learning predictive models, publicly available at chemosophia.com, were used to predict the bioactivity of recently synthesized platinum(IV) complexes against different kinds of diseases and medical conditions.

AlteQ: a new complementarity principle-centered method for the evaluation of docking poses.

Molecular docking is the most popular and widely used method for identifying novel molecules against a target of interest. However, docking procedures and their validation are still under intense development. In the present investigation, we evaluate a quantum free-orbital AlteQ method for evaluating docking complexes generated by taking EGFR complexes as an example.

The design of compounds with desirable properties - The anti-HIV case study.

Efficacy and safety are among the most desirable characteristics of an ideal drug. The tremendous increase in computing power and the entry of artificial intelligence into the field of computational drug design are accelerating the process of identifying, developing, and optimizing potential drugs. Here, we present novel approach to design new molecules with desired properties.

A systems biology investigation of curcumin potency against TGF-β-induced EMT signaling in lung cancer.

Unlabelled: Curcumin (diferuloylmethane) is bioactive phenolic compound which exerts diverse antimetastatic effect. Several studies have reported the antimetastatic effect of curcumin by its ability to modulate the epithelial-to-mesenchymal transition (EMT) process in different cancers, but underlying molecular mechanism is poorly understood. EMT is a highly conserved biological process in which epithelial cells acquire mesenchymal-like characteristics by losing their cell-cell junctions and polarity.

Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the plant proposed by approaches.

Exploring potent herbal medicine candidates is a promising strategy for combating a pandemic in the present global health crisis. In Ayurveda (a traditional medicine system in India), (WS) is one of the most important herbs and it has been used for millennia as Rasayana (a type of juice) for its wide-ranging health benefits. WS phytocompounds display a broad spectrum of biological activities (such as antioxidant, anticancer and antimicrobial) modulate detoxifying enzymes, and enhance immunity.

Establishment of models for reliability evaluation of 3CLpro ligand-receptor complexes with different binding sites.

Recent research shows that 3CLpro enzyme of SARS-CoV-2 is a significant target against COVID-19. Drug modeling allows the design of inhibitors of 3CLpro, but the accuracy of those methods remains unclear. Therefore, it is important to determine the trustworthiness of the designed ligand-receptor complexes.

A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study.

Coronavirus disease 2019 (COVID-19) is caused by novel severe acute respiratory syndrome coronavirus (SARS-CoV-2). Its main protease, 3C-like protease (3CLpro), is an attractive target for drug design, due to its importance in virus replication. The analysis of the radial distribution function of 159 3CLpro structures reveals a high similarity index.

Experimental and Theoretical Studies of Green Synthesized CuO Nanoparticles Using Datura Metel L.

In biomedical applications, CuO nanoparticles are of great interest. The bioengineered route is eco-friendly for the synthesis of nanoparticles. Therefore, in the present study, there is an attempt to synthesis CuO nanoparticles using Datura metel L.

A novel compound active against SARS-CoV-2 targeting uridylate-specific endoribonuclease (NendoU/NSP15): and investigations.

NendoU (NSP15) is an Mn(2+)-dependent, uridylate-specific enzyme, which leaves 2'-3'-cyclic phosphates 5' to the cleaved bond. Our in-house library was subjected to high throughput virtual screening (HTVS) to identify compounds with potential to inhibit NendoU enzyme, high-rank compounds (those that bound to multiple target structures) were further subjected to 100 nanoseconds MD simulations. Among these, one was found to be bound highly stable within the active site of the NendoU protein structure.

Effect of capsular tension ring implantation during phacoemulsification on postoperative refraction.

Purpose: To assess refractive outcomes of phacoemulsification (PE) with additional capsular tension ring (CTR) implantation.

Material And Methods: In total, 37 eyes of 37 patient who underwent PE with intraocular lens (IOL) implantation were divided into 2 groups: study group (n = 18) with CTR co-implantation (inclusion criteria was preoperative irido-phacodonesis) and control group (n = 19) without CTR. Optical biometry (IOL-Master 500) was performed for each patient before PE.

Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking.

Kyasanur forest disease (KFD) is a tick-borne, neglected tropical disease, caused by KFD virus (KFDV) which belongs to (Flaviviridae family). This emerging viral disease is a major threat to humans. Currently, vaccination is the only controlling method against the KFDV, and its effectiveness is very low.

Probing Adsorption of Dipeptides on Anatase in H O and D O: Thermodynamics and Molecular Geometry.

Considering the vast importance of peptide and protein interactions with inorganic surfaces, probing hydrogen bonding during their adsorption on metal oxide surfaces is a relevant task that could shed light on the essential features of their interplay. This work is devoted to studying the dipeptides' adsorption on anatase nanoparticles (ANs) in light and heavy water to reveal differences arising upon the change of the major hydrogen bonding carrier. Thermodynamic study of six native dipeptides' adsorption on ANs in both media shows a strong influence of the solvent on the Gibbs free energy and the effect of side-chain mobile protons on the entropy of the process.

The Complementarity Principle-One More Step towards Analytical Docking on the Example of Dihydrofolate Reductase Complexes.

New approaches to assessing the "enzyme-ligand" complementarity, taking into account hydrogens, have been proposed. The approaches are based on the calculation of three-dimensional maps of the electron density of the receptor-ligand complexes. The action of complementarity factors, first proposed in this article, has been demonstrated on complexes of human dihydrofolate reductase (DHFR) with ligands.

Industrial and wildfire aerosol pollution over world heritage Lake Baikal.

Lake Baikal is the biggest reservoir of fresh water with unique flora and fauna; presently it is negatively affected by climate change, water warming, industrial emissions, shipping, touristic activities, and Siberian forest fires. The assessment of air pollution - related Baikal's ecosystem damage is an unsolved problem. Ship, based expedition exploring the Baikal atmospheric aerosol loading, was performed over the lake area in July 2018.

[Optimization of intraocular lens power calculation in pseudoexfoliation syndrome].

Purpose: To assess the impact of pseudoexfoliation syndrome (PEX) on the accuracy of intraocular lens (IOL) power calculation.

Material And Methods: The study included 243 patients who underwent phacoemulsification (PE); they were divided into the control (no PEX signs, =131) and study (signs of PEX, =112) groups. Barrett Universal II formula was used for IOL calculation by optical biometry (IOL-Master 500).

[The influence of pseudoexfoliation syndrome on central retina in elderly patients.].

to evaluate the effect of pseudoexfoliation syndrome (PXF) on the stage of age-related macular degeneration (AMD) and central retinal thickness, measured by optical coherence tomography (OCT) in elderly patients living in Saint-Petersburg. 25 elderly patients (30 eyes) with PXF and 25 age-matched patients (29 eyes) without PXF (control group) were included in the study. Retinal thickness in fovea and parafovea as well as AMD stage were compared in the groups.

Electron Density Analysis of SARS-CoV-2 RNA-Dependent RNA Polymerase Complexes.

The work is devoted to the study of the complementarity of the electronic structures of the ligands and SARS-CoV-2 RNA-dependent RNA polymerase. The research methodology was based on determining of 3D maps of electron densities of complexes using an original quantum free-orbital AlteQ approach. We observed a positive relationship between the parameters of the electronic structure of the enzyme and ligands.

Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking.

The SARS-CoV-2 3CL protease (3CLpro) shows a high similarity with 3CL proteases of other beta-coronaviruses, such as SARS and MERS. It is the main enzyme involved in generating various non-structural proteins that are important for viral replication and is one of the most important proteins responsible for SARS-CoV-2 virulence. In this study, we have conducted an ensemble docking of molecules from the DrugBank database using both the crystallographic structure of the SARS-CoV-2 3CLpro, as well as five conformations obtained after performing a cluster analysis of a 300 ns molecular dynamics (MD) simulation.

validation of novel inhibitors of malarial aspartyl protease, plasmepsin V and antimalarial efficacy prediction.

Plasmepsin V (Plm V) is an essential aspartic protease required for survival of the malaria parasite, . Plm V is required for cleaving the PEXEL motifs of many proteins and its inhibition leads to a knockout effect, indicating its suitability as potential drug target. To decipher new inhibitors of Plm V, molecular docking of four HIV-1 protease inhibitors active against PlmV was performed on Glide module of Schrödinger suite that supported saquinavir as a lead drug, and therefore, selected as a control.

Complementarity principle in terms of electron density for the study of EGFR complexes.

The complementarity principle is a well-established concept in the field of chemistry and biology. This concept is widely studied as the lock-and-key relationship between two structures, such as enzyme and ligand interactions. These interactions are based on the overlap of electron clouds between two structures.

Use of the Complementarity Principle in Docking Procedures: A New Approach for Evaluating the Correctness of Binding Poses.

Even though the first docking procedures were developed almost 40 years ago, they are still under intense development, alongside with their validation. In this article, we are proposing the use of the quantum free-orbital AlteQ method in evaluating the correctness of ligand binding poses and their ranking. The AlteQ method calculates the electron density in the interspace between the ligand and the receptor, and since their interactions follow the maximum complementarity principle, an equation can be obtained, which describes these interactions.

Design, synthesis, antibacterial evaluation, and computational studies of hybrid oxothiazolidin-1,2,4-triazole scaffolds.

Bacterial infections are a serious threat to human health due to the development of resistance against the presently used antibiotics. The problem of growing and widespread antibiotic resistance is only getting worse with the shortage of new classes of antibiotics, creating a substantial unmet medical need in the treatment of serious bacterial infections. Therefore, in the present work, we report 18 novel hybrid thiazolidine-1,2,4-triazole derivatives as DNA gyrase inhibitors.

Results and Prospects of Using Activator of Hematopoietic Stem Cell Differentiation in Complex Therapy for Patients with COVID-19.

The paper presents the results of a standard and complex treatment method using the peptide drug thymus thymalin in patients with COVID-19. One of the mechanisms of the immunomodulatory effect of thymalin is considered to be the ability of this peptide drug to influence the differentiation of human hematopoietic stem cells (HSCs). It was found that, as a result of standard treatment, patients in the control group showed a decrease in the concentration of the pro-inflammatory cytokine IL-6, C-reactive protein, D-dimer.