Since its discovery in 1882, the so-called Koch's bacillus (Mycobacterium tuberculosis, Mtb)
has never ceased to affect humanity. In 2020, tuberculosis (TB) became the second leading cause of
death in the world from a single pathological agent, Mycobacterium tuberculosis (Mtb), second only to
COVID-19. With the COVID-19 pandemic, there was an increase in the number of deaths from
tuberculosis due a lack of access to diagnosis and treatment, a fact that occurred for the first time in ten
years. Furthermore, the emergence of drug-resistant strains of TB makes urgent the search for less
toxic drugs and efforts to improve current treatment and bypass Mtb resistance mechanisms.
The shikimate pathway, which is present in bacteria, fungi and plants but absent in humans, has
been important for the development of new anti-TB therapeutic agents. The enzyme shikimate
kinase (SK) is a member of the Nucleoside Monophosphate Kinase (NMP) family, an important group
of enzymes that catalyze the reversible transfer of a phosphate from a nucleoside triphosphate to a
specific nucleoside diphosphate. This enzyme catalyzes the fifth step of the shikimate pathway, which
is shikimate phosphorylation (SKM), using ATP as a phosphate donor to form shikimate-3-phosphate
(S3P) and adenosine diphosphate (ADP). Based on the determination of the SKM binding site in a
crystallographic structure of SK complexed with ADP:SKM and the structure ATP:shikimate 3-
phosphotransferase, it was possible to have a better understanding of the intermolecular interactions
between the ligands and the enzyme.
In order to assist in the development of new drugs, computational tools can be used, as they
facilitate the detailed understanding of protein-ligand interactions. Therefore, in this work, we used
docking simulations to identify potential MtSK inhibitors from the library of molecules synthesized by
the Research Center for Molecular and Functional Biology (CPBMF), Brazil. Compounds that showed
the best binding energy predicted by docking simulations were subjected to in silico prediction of
toxicity and hepatotoxicity using pkCSM. Thus, the results obtained serve as a basis for further
efforts aimed at designing new anti-TB agents, as well as potential MtSK inhibitors.

Chagas disease, caused by the parasite Trypanosoma cruzi, represents a worldwide epidemiological, economic, and social problem. In the last decades, the trans-sialidase enzyme of Trypanosoma cruzi has been considered an attractive target for the development of new agents with potential trypanocidal activity. TcTS from Trypanosoma cruzi has received particular interest as a highly stereospecific trans-sialidase. Trypanosoma cruzi is incapable of synthesizing sialic acid (SA) de novo. Consequently, the expression of the trans-sialidase (TcTS) enzyme allows the cleavage of terminal SA residues present in glycoconjugates of host tissues. Sialidases catalyze trans-sialylation reactions via a classical ping-pong mechanism . The SA obtained from this process is afterwards transferred onto mucins on the parasite surface, creating a protective and adhesive coat against the immune system. Additionally, TcTS shedding into the bloodstream induces alterations in the sialylation pattern of host cells, generating immune dysfunction and hematological alterations. TcTS represents a potentially attractive drug target against T. cruzi since it is absent in mammalian hosts and because of its role in parasite survival. Molecular docking computationally predicts the conformation of a small molecule when binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline as they determine the fitness of sampled poses. Molecular docking results revealed that the new cleft may serve to accommodate the glycosyl acceptor. In this paper, we aim to study the anti-T. cruzi properties of two STLs isolated from Stevia species. In this sense, in vitro activities against different parasite forms and possible molecular mechanisms of parasite
inhibition are explored.

The process of post-combustion amine based CO₂ capture relies on large scale use of aqueous amine solutions. In such operations, it is associated with minor release of amine through the cleaned exhaust gas, as degraded solvent, as accidental spills, and amine transformation products in both liquid waste streams and atmosphere along with the treated flue gas. In this regard, it is necessary to study the concentration profiles of the by-products formed in aid of treating liquid waste streams. The present work includes chemistry and reaction mechanism studies of the reaction between CO₂ and ternary solvent systems consisting of triethanolamine (TEA) / 2-Amino-2-methyl-l-propanol (AMP), piperazine (PZ), and water. The chemical reactions of CO₂ with TEA, a tertiary amine is described by base-catalyzed hydration were carefully derived. The calculation was carried out using the Electrolyte Non-Random Two Liquid (NRTL) model in a rigorous rate-based non-equilibrium process simulation on Aspen Plus® 8.6. The results yield reasonable predictions on product concentration profiles and can be used as reference in future assessment of the by-products formed in CO₂ capture using the considered amine solvent system.

Depression, considered a mental disorder, is characterized by loss of interest/desire for everything, feelings of sadness and low self-esteem. And the most serious conditions can lead to suicide. This characteristic destroys hope and beauty in the lives of its bearers . According to Del Porto (1999), the feelings of sadness and joy are of fundamental importance for human beings, as they color the affective background of psychic life. Since, sadness composes a general response to situations of loss, defeat, disappointment, stress and other adversities . The World Health Organization, distinguishes depression by persistent sadness and lack of interest or pleasure in activities that were previously pleasurable. Even more so, it can negatively interfere with sleep and appetite, lack of concentration and increased fatigue. And it is the disease that most causes disability in the world. This mental disorder affects around 5% of adults worldwide. The causes of depression include complex interactions between social, psychological and biological factors. Life events such as adversity, loss, unemployment, social structure, whether in childhood or adulthood, contribute and can catalyze the development of depression . The depression brings with it a cost, which is usually very high. From monetary losses (losing a job) to life itself (suicide) . Depression affects all types of people – young and old, rich and poor, and women are more likely to experience depression than men . According to PAHO, PAHO – Pan American Health Organization, 1 out of 4 people in the Americas suffers from a mental illness . There are treatments for depression, from therapies to pharmacological. However, in low- and middle-income countries, treatment and support services for depression are often absent or underdeveloped. It is estimated that over 75% of people suffering from mental disorders in these countries do not receive treatment. Therefore, this work projects the study of molecular docking for safranal, a substance present in the medicinal plant Crocus sativus popularly known as saffron. In order to identify the activity relationship with selective serotonin, noradrenaline and/or dopamine reuptake blockers. Well, it is known that in depression there is a decrease in the levels of these neurotransmitters.

Tobacco smoking is a serious global epidemic disease that causes chemical, psychological, and behavioral dependence and is one of the greatest threats to public health, causing impoverishment and death. It is estimated to be responsible for the death of more than 8 million people per year, of which 1.2 million are passive smokers. In Brazil 443 people die a day because of smoking, 161,853 deaths annually causing a loss of R$125,148 billion in the health system and the economy. This disease is brought by the use of products derived from the plant Nicotiana tabacum of the solanaceae family, whose leaves are smoked mainly in the form of cigarettes. The nicotine majority alkaloid constituent about 98% of chemicals in tobacco, works as a neuroregulator which can disturb the central nervous system (CNS) resulting in the alteration of biochemical and physiological functions, In the liver about 80-90% of nicotine is transformed into cotinine, a stable metabolite with a relatively long half-life although they are found in smaller quantities in tobacco, cotinine and nornicotine are formed endogenously in the liver as metabolites of nicotine and the remainder is metabolised to trans-3′-hydroxycotinine (33–40%) and secondary metabolites, This being the main metabolite found in the urine of smokers, other secondary metabolites in nicotine are 5′- hydroxycotinine cotinine glucuronide, trans-3'-hydroxycotinine glucuronide, trans-3′-hydroxycotinine , etc . Furthermore, Cigarette smoke (CS) contains more than 7000 toxic chemicals and at least 69 of them may be carcinogenic (CSC), which contributes to the development of several types of carcinomas as heart disease, diabetes, cancer, emphysema, epigenetic problems, endocrine problems, and many other disorders, Among the chemical compounds present in cigarette smoke, nitrosamines are distinguished as carcinogens. Computational methods have been increasingly used to predict the molecular interactions and binding position of ligands with their target protein molecules, for the design of new inhibitors or/ and as an aid to the design of experimental and clinical trials. This work describes two papers that conducted as molecular docking studies with constituent chemicals from cigarette smoke, investigating the interference of nicotine metabolites on hormone against the three endocrine transport proteins and Jamal and Alharbi (2021) investigating the effect of carcinogenic nitrosamines on enzymes in the central nervous system (CNS), testing their hypothesis that nitrosamines can alter normal enzyme function and ultimately result in serious disease.

The gene HOXD13 is a member of the homeobox gene family. The homeobox genes encode a
highly conserved family of transcription factors involved in morphogenesis in all multicellular
organisms.HOXD13 is the first HOX gene known to be linked to human developmental disorders. Mutations
in HOXD13 are associated with limb deformities in both humans and mice, suggesting a critical
role in limb development.The methodology for the project is started by comparing our reference sequence which is of homo
sapiens and the name of our gene is HOXD13 with an excession id-3239 with all the other 14
sequences of different species. This query gene is present on chromosome number 2 and the locus
is NC_000002 and its length is equal to 8458bp.Observation-based study of the Evolution
of HOXD13 gene in 16 different species via Phylogenetic Analysis using MEGA-X andother Bioinformatics Tools.The methods we use is phylogenetics analysis (Mega X)Due to the mutagenesis occurring at various speciation events, the 16 different species have been divided into various groups and subgroups. Based on the amount of conserved sequence that they have inherited, the species are classified as closely linked and distantly linked. For the samereasons, outgroups are also produced. Thus, it can be seen that the mutations occurring in a singular
gene can produce such wide-ranging results in the structure of toes and fingers in various species.

Cancer is recognized as one of the most common fatal diseases of mankind, described as the uncontrolled growth and spread of abnormal cells, it has recently become one of the leading causes of death. Some agents used in the treatment of cancer (chemotherapy) cause numerous side effects due to their cytotoxic and mutagenic effects on healthy cells. This aroused interest on the part of the scientific community for the development of alternative drugs that do not have side effects, that are effective and selective. In recent years molecular hybridization has gained prominence, this technique consists of combining two or more bioactive pharmacophores to obtain a single molecule. Recently, using this approach, researchers have reported the synthesis of glycosides coupled to biologically active heterocyclics, showing an improvement in the pharmacological properties and bioavailability of the compounds, contributing to the water solubility and stability of organic molecules. In this study, molecular docking simulations carried out in two articles will be analyzed: “Design, synthesis, anticancer activity and molecular anchorage of new glycosides based on 1,2,3- triazole containing 1,3,4-thiadiazlil, indolyl and scaffolds of arylacetamide” and “New pyridines-N-βD-glycosides: synthesis, biological evaluation, and molecular docking investigations”, by the respective authors, Hussein H. Elganzory and Nuran Kahriman, for analysis of the software used in molecular editors and descriptors , database and ligand-receptor docking.

Cancer consists of disordered cell growth leading to changes in the genetic code. These conditions may be related to genetic factors or inadequate lifestyle conditions. Breast cancer is the second most common cancer in the world and the most common among women. According to the National Cancer Institute (INCA), at least one third of new cases of cancer that occur in the world annually could be prevented. The treatment of breast cancer can be arduous and painful both for the patient and the family members due to the symptoms and reactions of the same, so the treatment must be administered by a multidisciplinary team aiming at a comprehensive and humanized treatment for the patient. In general, the treatment modality is between surgery, radiotherapy and chemotherapy and hormone therapy. Faced with the occurrence and trauma left by existing conventional treatments, many studies have been carried out on the use of natural products in the treatment of diseases, including anticarcinogenic activities. These applications are often justified by the high toxicity of the drugs used. Natural chalcones can be found in vegetables, flowers and leaves, chemically, it is an α,β–unsaturated ketone. Data from 2016 from SciFinder record the existence of 92,000 chalcones from natural sources. The synthesis of chalcones has aroused interest in this area because it is considered a privileged structure due to its C6- C3-C6 skeleton, which in the chemistry of natural products arouses great pharmacological interest in the its versatility, structural variety and acceptance of substitutes, which makes the compounds obtained from its synthesis have diverse pharmacological properties, such as analgesic, anti-inflammatory, antibacterial, antituberculosis, antidiabetic, antioxidant, antiviral action, among others. Natural chalcones can be found in vegetables, flowers and leaves. Xanthohumol is a chalcone originally found in the hard resin (lupulin) of the female flower of Humulus Lupulus, known and used industrially as an agent responsible for the aroma, bitterness and natural preservative of beer. Xanthohumol has been extensively studied for its antiinflammatory, antioxidant and anticarcinogenic properties. It undergoes thermal isomerization to isoxanthohumol, as well as 8- and 6-prenylnaringenin. The in-silico study dealt with in this summary, bring the action of Xanthohumol in the activity of combating breast cancer by means of docking molecular.

An important signaling pathway along which the signal transduction is abnormal in psoriasis is the JAK/STAT signaling cascade. This study aimed to analyze the influence of cyclosporine A on the JAK/STAT signaling pathway in keratinocytes treated with lipopolysaccharide A compared with the untreated cells. Human, adult, low-Calcium, high-Temperature keratinocytes (HaCaT) were first incubated in 1 μg/mL of bacterial lipopolysaccharide A (LPS) for eight hours to induce an inflammatory condition, and then cyclosporine A was added to the culture at a concentration of 100 ng/mL for 2 (H_2), 8 (H_8), and 24 hours (H_24). Untreated cells constituted the control group. Changes in the expression of genes were determined using the HG-U 133_A2 microarray technique. 37 mRNAs connected with the JAK/STAT signaling pathway were selected from the Affymetrix database from among 22283 mRNAs present on the HGU-133A_2 microarray plate. The number of mRNAs differentiating it from the control culture depending on the time of cell exposure to the drug was as follows H_2 vs. C = 8 mRNAs, H_8 vs. C = 3 mRNAs, H_24 vs. C = 1 mRNA. On the other hand, only one mRNA, namely STAT3, differentiated the drug-treated culture from the control independent of the time of exposure. During therapy with cyclosporin A, it was confirmed the activation of the JAK/STAT cascade, and STAT3 might be a complementary molecular marker in monitoring the effectiveness of cyclospo therapy.

Prodigiosin (PDG) is a linear derivative of pyrrolyl dipyrromethene with a 4-methoxy,2-2-bi-pyrrole ring system. It is produced by some species of bacteria and eubacteria and is reputed for its anticancer activity against breast, colon and lung cancers via induced cellular stress. The study investigated the PDG binding interaction with several co-crystallized receptor tyrosine kinases (rTKs) to estimate the binding energies (E) and inhibition constants (Ki) of PDG. Prodigiosin was docked using AutoDock4.2 against 20 co-crystallized rTKs selected from the protein data bank, PDB. The E, Ki, RMSD, the number of H-bonds and the amino acids involved in the interactions of their best conformational poses were estimated and compared with those of doxorubicin, a potent cytotoxic agent. Comparatively, PDG interacted more efficiently with the collagen discoidin domain receptor subfamily 1 (DDR1) type II kinase protein (PDB: 4BKJ). A total of 16 amino acid residues were involved in hydrophobic (Val624, 2 Lys655, Glu672, Ile675, 2 Ile685, Met699, Thr701 and Asp784), hydrogen (2 Glu672, 3 Asp784) and π-stacking (Phe785) interactions with the DDR1 type II tyrosine kinase protein. A significant RMSD, E, Ki of 60.071 A, -10.04 Kcal/mol and 43.90 nM respectively for the binding of PDG to the rTK were obtained vis-a-viz native ligand, imatinib (78.961 A, -14.20 Kcal/mol and 39.11 ρM) and doxorubicin control (52.52 A, -8.65 Kcal/mol and 457.29 nM) respectively. The significantly higher inhibition of the DDR1 type II kinase protein by PDG compared with doxorubicin provides vital insights into understanding the molecular basis of the mechanism of anticancer activity and its clinical application in the treatment of breast, colon and lung cancers.