Katyanna Sales Bezerra

• Federal University of Rio Grande do Norte

Inhibition of HIV-1 protease is a cornerstone of antiretroviral therapy.

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 Mpro, shows promise as an antiviral treatment. Additionally, Ivermectin, which is a broad-spectrum antiparasitic drug, has demonstrated effectiveness against the virus in laboratory se...

Melatonin receptors MT1 and MT2 are G protein-coupled receptors that mediate the effects of melatonin, a hormone involved in circadian rhythms and other physiological functions. Understanding the molecular interactions between these receptors and their ligands is crucial for developing novel therapeutic agents. In this study, we used molecular dock...

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. One of the b...

Background: 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....

The Oropouche virus (OROV) is a member of the family Peribunyaviridae (order Bunyavirales) 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 (Humulus lupulus L.) as a promising alternative for antiviral therapies. The ev...

The Oropouche virus is an orthobunyavirus responsible for causing Oropouche fever, a disease that primarily affects thousands of people in South and Central America. Currently, no specific antiviral treatments or vaccines are available against this virus, highlighting the urgent need for safe, affordable, and effective therapies. Natural products s...

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 t...

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. One of the b...

Depression is a serious and common disorder worldwide, and its recurrence is closely linked to the damage done to the lives of those affected. Its main features, such as depressed...

Ethionamide (ETH) is a high-profile drug for the treatment of patients with multidrug-resistant Mycobacterium tuberculosis 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 boo...

Stroke is the second most common cause of mortality worldwide and the third most common cause of disability. Stroke causes and hemodynamic consequences are heterogeneous, making blood pressure management in stroke patients complex. Knowing that Hypertension is the most prevalent risk factor for stroke, the use of antihypertensive drugs to reduce bl...

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 met...

Melanoma is a type of skin cancer with increasing incidence worldwide and high lethality. Conventional forms of treatment are not effective in advanced cancer stages. Hence, immunotherapeutic approaches have been tested to modulate immune response against tumor cells. Until then, some vaccine models using tumor-associated antigens (TAAs) such as gl...

The emergent Zika virus (ZIKV) infection has become a threat to global health due to its association with severe neurological abnormalities, namely the Guillain-Barré Syndrome (GBS) in adults and the Congenital Zika virus Syndrome (CZS) in neonates. Many studies are nowadays being conducted to find an effective antiviral drug against ZIKV. In parti...

Prostate cancer is the most prevalent malignancy in men, and one of the top causes of cancer death. Great advances have been presented regarding the treatment and understanding of the biology of this disease although, unfortunately, the available therapies do not demonstrate the desired efficacy. Moreover, it is already known that androgen receptor...

GABAB is a G protein-coupled receptor that functions as a constitutive heterodimer composed of the GABAB1a/b and GABAB2 subunits. It mediates slow and prolonged inhibitory neurotransmission in the nervous system, representing an attractive target for the treatment of various disorders. However, the molecular mechanism of the GABAB receptor is not t...

Despite advances, tuberculosis remains a significant infectious disease, whose mortality presents alarming numbers. Although it can be cured, the number of cases of antimicrobial resistant strains is increasing, requiring the use of less efficient second-line drugs. Capreomycin and streptomycin are part of this group, being antibiotics whose mechan...

We intend to investigate the drug-binding energy of each nucleotide inside the aminoglycoside hygromycin B (hygB) binding site of 30S ribosomal RNA (rRNA) subunit by using the Molecular Fractionation with Conjugate Caps (MFCC) strategy based on the Density Functional Theory (DFT), considering the functional LDA/PWC, OBS and the dielectric constant...

In this work we describe the profiles of the estrogen receptor ERα, the most common type of hormone receptor on breast cells, by means of its total binding energy in the presence of its full agonist ligands, the endogenous 17β-estradiol and the synthetic diethylstilbestrol, responsible for a large percentage of all breast cancers. X-ray crystallogr...

The greatest difficulty for the development of drugs targeting α2β1 integrin, a transmembrane receptor that facilitate cell-extracellular matrix (ECM) adhesion, is the current understand of its interaction with ligands, such as the collagen molecule - one of the most complex cell adhesion system. In this sense, this work performs a quantum biochemi...

The importance of integrins in several cell types that affect tumour progression has made them an appealing target for cancer therapy. In particular, the integrin αVβ3 plays an important role in angiogenesis and tumor cell metastasis, besides being evaluated as a target for new therapeutic approaches. By employing quantum chemistry methods based on...

Collagen-based biomaterials are expected to become a useful matrix substance for various biomedical applications in the future. By taking advantage of the crystallographic data of the triple-helical peptide T3-785, a collagen-like peptide whose homotrimeric structure presents large conformational similarity to the human type III collagen, we presen...