Quantum mechanical analysis of newly synthesized HIV-1 protease inhibitors: evaluation of wild-type and resistant strain binding interactions.

Inhibition of HIV-1 protease is a cornerstone of antiretroviral therapy. However, the notorious ability of HIV-1 to develop resistance to protease inhibitors (PIs), particularly darunavir (DRV), poses a major challenge. Using quantum chemistry and computer simulations, this study aims to investigate the interactions between two novel PIs, GRL-004 and GRL-063, as well as a wild-type (WT) HIV strain and a DRV-resistant mutant strain.

In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease.

Exploring therapeutic options is crucial in the ongoing COVID-19 pandemic caused by SARS-CoV-2. Nirmatrelvir, which is a potent inhibitor that targets the SARS-CoV-2 M, shows promise as an antiviral treatment. Additionally, Ivermectin, which is a broad-spectrum antiparasitic drug, has demonstrated effectiveness against the virus in laboratory settings.

Susceptibility of solid organ transplant recipients to viral pathogens with zoonotic potential: A mini-review.

A substantial number of zoonotic diseases are caused by viral pathogens, representing a significant menace to public health, particularly to susceptible populations, such as pregnant women, the elderly, and immunocompromised individuals. Individuals who have undergone solid organ transplantation frequently experience immunosuppression, to prevent organ rejection, and, thus are more prone to opportunistic infections. Furthermore, the reactivation of dormant viruses can threaten transplant recipients and organ viability.

Quantum biochemical analysis of the TtgR regulator and effectors.

The recent expansion of multidrug-resistant (MDR) pathogens poses significant challenges in treating healthcare-associated infections. Although antibacterial resistance occurs by numerous mechanisms, active efflux of the drugs is a critical concern. A single species of efflux pump can produce a simultaneous resistance to several drugs.

Investigation of protein-protein interactions and hotspot region on the NSP7-NSP8 binding site in NSP12 of SARS-CoV-2.

The RNA-dependent RNA polymerase (RdRp) complex, essential in viral transcription and replication, is a key target for antiviral therapeutics. The core unit of RdRp comprises the nonstructural protein NSP12, with NSP7 and two copies of NSP8 (NSP81 and NSP82) binding to NSP12 to enhance its affinity for viral RNA and polymerase activity. Notably, the interfaces between these subunits are highly conserved, simplifying the design of molecules that can disrupt their interaction.

Quantum biochemical analysis of the binding interactions between a potential inhibitory drug and the Ebola viral glycoprotein.

Ebola virus disease (EVD) causes outbreaks and epidemics in West Africa that persist until today. The envelope glycoprotein of Ebola virus (GP) consists of two subunits, GP1 and GP2, and plays a key role in anchoring or fusing the virus to the host cell in its active form on the virion surface. Toremifene (TOR) is a ligand that mainly acts as an estrogen receptor antagonist; however, a recent study showed a strong and efficient interaction with GP.

Essential Oil in Controlling of Bacteria Associated with Oral Cavity of Dogs and Dry Pet Feed.

The aim of this study was to evaluate the antibacterial activity of essential oil against bacteria isolated from the oral cavity of dogs and applied directly to artificially contaminated feed. The commercial dry dog feed received the inoculum of the bacteria prevalent in the oral cavity of the dogs where was deposited in the feed by spray. In total, 42 isolates were obtained, 38 Gram-positive and 4 Gram-negative.

Antiviral Activity and Molecular Dynamics Simulation of Hops Compounds against Oropouche Virus ().

The Oropouche virus (OROV) is a member of the family (order ) and the cause of a dengue-like febrile illness transmitted mainly by biting midges and mosquitoes. In this study, we aimed to explore acylphloroglucinols and xanthohumol from hops ( L.) as a promising alternative for antiviral therapies.

Influence of angiotensin receptor and converting enzyme blockers therapy in the respiratory outcome of COVID-19 hospitalized patients.

Objectives: COVID-19, caused by SARS-CoV-2, has spread around the world since 2019. In severe cases, COVID-19 can lead to hospitalization and death. Systemic arterial hypertension and other comorbidities are associated with serious COVID-19 infection.

Deciphering Interactions between Potential Inhibitors and the DHODH Enzyme: A Computational Perspective.

Malaria is a parasitic disease that, in its most severe form, can even lead to death. Insect-resistant vectors, insufficiently effective vaccines, and drugs that cannot stop parasitic infestations are making the fight against the disease increasingly difficult. It is known that the enzyme dihydroorotate dehydrogenase (DHODH) is of paramount importance for the synthesis of pyrimidine from the precursor, that is, for its growth and reproduction.

In Silico Evaluation of the Binding Energies of Androgen Receptor Agonists in Wild-Type and Mutational Models.

Anabolic androgenic steroids (AAS) are substances with androgenic and anabolic characteristics. Among the many side effects of hormone therapy with AAS, the following stand out: heart problems, adrenal gland disorders, aggressive behavior, increased risk of prostate cancer, problems related to lack of libido and impotence. Such substances vary in the relationship between androgenic activity, and the activation of the androgen receptor (AR) is of fundamental importance for the singularity of the action of each AAS.

Resistance profile and biofilm production capacity of Staphylococcus spp. beef slaughterhouse isolates and their sensitivity to Rosmarinus officinalis essential oil.

Microorganisms can interfere with meat quality, being a public health problem. The aim of this study was to characterize the antimicrobial susceptibility profile of Staphylococcus spp. isolated from utensils of a bovine slaughterhouse and to evaluate the antibacterial and antibiofilm activity of the essential oil of Rosmarinus officinalis L.

Is there a similarity between the 2019 and 2022 oil spills that occurred on the coast of Ceará (Northeast Brazil)? An analysis based on forensic environmental geochemistry.

The main objective of this study was to investigate the 2019 and 2022 oil spill events that occurred off the coast of the State of Ceará, Northeastern Brazil. To further assess these mysterious oil spills, we investigated whether the oils stranded on the beaches of Ceará in 2019 and 2022 had the same origin, whether their compositional differences were due to weathering processes, and whether the materials from both were natural or industrially processed. We collected oil samples in October 2019 and January 2022, soon after their appearance on the beaches.

New land-use change scenarios for Brazil: Refining global SSPs with a regional spatially-explicit allocation model.

The future of land use and cover change in Brazil, particularly due to deforestation and forest restoration processes, is critical for the future of global climate and biodiversity, given the richness of its five biomes. These changes in Brazil depend on the interlink between global factors due to its role as one of the main exporters of commodities globally and the national to local institutional, socioeconomic, and biophysical contexts. Aiming to develop scenarios that consider the balance between global (e.

Neurovascular manifestations in patients with COVID-19: a case series.

Objective: To describe cerebrovascular manifestations in patients hospitalized for treatment of severe COVID-19, highlighting the comorbidities observed, and those that may play a relevant role as risk factors for severe outcomes.

Methods: This case series retrospective analyzed, from June to November, 2020, ten patients admitted to the emergency department, with positive nasopharyngeal swab polymerase chain reaction assay for SARS-CoV-2, presenting with neurological symptoms and positive findings at brain imaging studies.

Results: In this sample, the clinical severity of the symptoms varied from mild to critical.

Oil spills: impacts and perspectives of treatment technologies with focus on the use of green surfactants.

Oil spills into the oceans cause irreparable damage to marine life and harms the coastal population of the affected areas. The main measures to be taken in response to an oil spill are to reduce the impact on marine life, prevent oil from reaching the shore through its recovery, and accelerate the degradation of unrecovered oil. Any environmental damage can be reduced if the spilled oil is removed from the water quickly and efficiently.

Importance of computed tomography angiography in acute/hyperacute ischemic stroke.

Objective: To evaluate the importance of computed tomography and computed tomography angiography (CTA) in stroke protocols, as well as their impact on endovascular treatment and on the determination of the etiology.

Materials And Methods: Were evaluated 28 patients with acute/hyperacute stroke in the anterior circulation who underwent intracranial and cervical CTA between April 2018 and August 2019. The parameters evaluated were the degree of stenosis, plaque characteristics, type of infarct, treatment, etiology, and the Alberta Stroke Program Early CT Score (ASPECTS).

Quantum Biochemical Investigation of Lys49-PLA from .

Envenomation via snakebites occurs largely in areas where it is harder to access the hospital. Its mortality rate and sequelae acquired by the survivors symbolize a big challenge for antivenom therapy. In particular, the homologous phospholipase A (Lys49-PLA) proteins can induce myonecrosis and are not effectively neutralized by current treatments.

What is the frequency of floor of the mouth lesions? A descritive study of 4,016 cases.

Background: The aim of this study was to investigate the frequency of oral lesions in the floor of the mouth from representative oral pathology centres in Latin America.

Material And Methods: This study was conducted on biopsies obtained from January of 1978 to December of 2018 at nine Latin America oral and maxillofacial pathology centres. Gender, age and histopathological diagnosis were evaluated.

New ethionamide boosters and EthR2: structural and energetic analysis.

Ethionamide (ETH) is a high-profile drug for the treatment of patients with multidrug-resistant and, in order to produce its inhibitory effects, it needs to be bioactivated by monooxygenase EthA. This process is under the control of the transcriptional repressors EthR and EthR2, so that their inhibition results in the boosting of ethionamide activation. Herein, through crystallographic data and computer simulations, we calculated the interaction binding energies of four inhibitors with improved potency, namely BDM76060 (PDB ID: 6HS1), BDM72201 (PDB ID: 6HRX), BDM76150 (PDB ID: 6HS2) and BDM72719 (PDB ID: 6HRY), in complexes with the transcriptional repressor EthR2, using density functional theory (DFT) within the molecular fractionation with conjugated caps (MFCC) approach.

Association of laboratorial parameters and prognostic factors in uterine corpus cancer.

Objective: The aims were to compare the red blood cells, platelet count, neutrophil-lymphocyte ratio, platelet-lymphocyte ratio, red cell distribution width, and fasting glucose in peripheral blood of patients with benign and malignant uterine neoplasms and to relate these laboratory parameters with prognostic factors and overall survival in cancer.

Methods: The results of the laboratory parameters were analyzed using the Mann-Whitney U test. Receiver operating characteristic curves were used to find the cutoff values.

Exploring human porphobilinogen synthase metalloprotein by quantum biochemistry and evolutionary methods.

Previous studies have shown the porphobilinogen synthase (PBGS) zinc-binding mechanism and its conservation among the living cells. However, the precise molecular interaction of zinc with the active center of the enzyme is unknown. In particular, quantum chemistry techniques within the density functional theory (DFT) framework have been the key methodology to describe metalloproteins, when one is looking for a compromise between accuracy and computational feasibility.