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Polyphenolic and Terpenoids are potent natural antiparasitic compounds. This study aimed to identify new drug against Leishmania parasites, leishmaniasis’s causal agent. A new in silico analysis was accomplished using molecular docking, with the Autodock vina program, to find the binding affinity of two important phytochemical compounds, Masticadienonic acid and the 3-Methoxycarpachromene, towards the trypanothione reductase as target drugs, responsible for the defense mechanism against oxidative stress and virulence of these parasites. There were exciting and new positive results: the molecular docking results show as elective binding profile for ligands inside the active site of this crucial enzyme. The ADMET study suggests that the 3-Methoxycarpachromene has the highest probability of human intestinal absorption. Through this work, 3-Methoxycarpachromene and Masticadienonic acid are shown to be potentially significant in drug discovery, especially in treating leishmaniasis. Hence, drug development should be completed with promising results.

The superoxide radical ion is involved in numerous physiological processes, associated with both health and pathology. Its participation in cancer onset and progression is well documented. Lanthanum(III) and gallium(III) are cations that are known to possess anticancer properties. Their coordination complexes are being investigated by the scientific community in the search for novel oncological disease remedies. Their complexes with 5-aminoorotic acid suppress superoxide, derived enzymatically from xanthine/xanthine oxidase (X/XO). It seems that they, to differing extents, impact the enzyme, or the substrate, or both. The present study closely examines their chemical structure by way of modern methods—IR, Raman, and 1H NMR spectroscopy. Their superoxide-scavenging behavior in the presence of a non-enzymatic source (potassium superoxide) is compared to that in the presence of an enzymatic source (X/XO). Enzymatic activity of XO, defined in terms of the production of uric acid, seems to be impacted by both complexes and the pure ligand in a concentration-dependent manner. In order to better relate the compounds’ chemical characteristics to XO inhibition, they were docked in silico to XO. A molecular docking assay provided further proof that 5-aminoorotic acid and its complexes with lanthanum(III) and gallium(III) very probably suppress superoxide production via XO inhibition.

The 2019-novel coronavirus has unfolded everywhere in the world and obliged a billion human beings in open confinement, whereas many treatments, and vaccines have been proposed towards this pandemic. The main protease (Mpro) is an attractive drug target due to the fact that it is the essential protein for virus invasion. This research tests in silico the effect of five vitamins towards Mpro, by employing molecular docking (MD), molecular dynamics simulation (MDS) with molecular mechanics–Poisson–Boltzmann surface area (MM–PBSA) studies. To achieve this work, we have applied some software’s as Autodock Vina, Discovery Studio Visualizer, APBS, and GROMACS. The inhibitors used were decided entirely on the basis of their importance in the production of red blood cells that prevent anemia, in lymphocyte immune system responses, in the regulation of reactive oxygen species production, such as tocopherol (vitamin E), thiamine (vitamin B1), pantothenic acid (vitamin B5), pyridoxine (vitamin B6), biotin (vitamin B7), and glutathione (GSH). The best inhibitor pose established at the highest repetition ratio (RR) and the minimal affinity energy value (MEV), then the best selected inhibitor was considered to MDS. The results indicate that GSH is the leading inhibitor model among the other tested vitamins in the active site of Mpro with a RR value of 94% and MEV of − 5.5 kcal/mol, its RMSD, RMSF, Rg, and hydrogen bonds show stability with Mpro. Furthermore, thiamine, biotin, and tocopherol are viewed as satisfying inhibitors to Mpro, but pyridoxine was observed as the weakest inhibitor. Based on our result, we could recommend the usage of glutathione and vitamin B family as a supportive strategy for feasible remedy of COVID-19 virus.

This study investigated the potential of five pyrrole-imidazole alkaloids from the marine sponge Agelas sp. to inhibit key targets in neuroblastoma, the most common pediatric malignant solid tumor. Molecular docking analysis using GOLD software (v4.1.2) revealed that Strepoxazine A (Mol3) and Taurodispacamide A (Mol5) exhibited the strongest inhibition of focal adhesion kinase 1 (FAK), caspase-3 (ca3), phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PI3K), telomerase reverse transcriptase (TERT), osm-9-like TRP channel 1 (TRPV1), and RAC-alpha serine/threonine-protein kinase (AKT1). Normal mode analysis using iMODS server confirmed the stability of the best complexes and pharmacokinetics, such as toxicity and predictions of biological activity as inhibitors of anticancer targets, indicating a balance between efficacy and safety for bothMol3 and Mol5. The remaining compounds (Ageladine A, Oroidine, and Cyclooroidine) showed moderate effects, with significant toxicity, suggesting limited therapeutic potential. The promising results of our in silico-study suggest that Strepoxazine A and Taurodispacamide A could serve as novel therapeutic agents for neuroblastoma, potentially leading to more effective treatment options and improved survival rates for pediatric patients suffering from this challenging malignancy, although further in vitro and in vivo validation is needed.

The fast spread of the COVID-19 over the world pressured scientists to find its cures. Especially, with the disastrous results, it engendered from human life losses to long-term impacts on infected people’s health and the huge financial losses. In addition to the massive efforts made by researchers and medicals on finding safe, smart, fast, and efficient methods to accurately make an early diagnosis of the COVID-19. Some researchers focused on finding drugs to treat the disease and its symptoms, others worked on creating effective vaccines, while several concentrated on finding inhibitors for the key enzymes of the virus, to reduce its spreading and reproduction inside the human body. These enzymes’ inhibitors are usually found in aliments, plants, fungi, or even in some drugs. Since these inhibitors slow and halt the replication of the virus in the human body, they can help fight it at an early stage saving the patient from death risk. Moreover, if the human body’s immune system gets rid of the virus at the early stage it can be spared from the disastrous sequels it may leave inside the patient’s body. Our research aims to find aliments and plants that are rich in these inhibitors. In this paper, we developed a deep learning application that is trained with various aliments, plants, and drugs to detect if a component contains SARS-CoV-2 key inhibitor(s) intending to help them find more sources containing these inhibitors. The application is trained to identify various sources rich in thirteen coronavirus-2 key inhibitors. The sources are currently just aliments, plants, and seeds and the identification is done by their names.

The search for novel antidiabetic agents has sparked interest in natural compounds with α-amylase inhibitory potential. This study comprehensively evaluated Petrosin through toxicity, pharmacokinetic, quantum chemical, docking, and molecular dynamics analyses. Toxicity profiling indicated that Petrosin is non-mutagenic, non-carcinogenic, and safer than Acarbose, Miglitol, and Voglibose. Cardiotoxicity assessment revealed no significant risk of hERG inhibition, supporting cardiovascular safety. ADMET predictions demonstrated high intestinal absorption, favorable distribution, and efficient clearance, indicating its potential as a systemically acting inhibitor. Density functional theory (DFT) calculations revealed a narrow HOMO-LUMO gap, moderate electrophilicity, and a balanced hardness/softness profile, indicating favorable electronic adaptability relevant to intermolecular interactions. Thermodynamic descriptors suggested a structurally robust molecular framework, while subsequent docking and molecular dynamics analyses supported its stable binding behavior and potential bioactivity. Docking studies revealed a strong binding affinity (-10.4 kcal/mol) with α-amylase, driven by hydrogen bonds, hydrophobic, and electrostatic interactions. Molecular dynamics simulations confirmed the complex's stability, with key residues (ASP197, THR163, TYR62) showing low fluctuations and persistent binding. MM/GBSA analysis indicated a binding affinity for Petrosin (ΔG_total = −35.13 ± 3.56 kcal/mol), suggesting its viability as a lead inhibitor. Petrosin’s interactions with key residues point to a stable and promising binding mode for further optimization. These findings highlight Petrosin as a safe, stable, and potent systemic α-amylase inhibitor, providing strong computational support for its progression in antidiabetic drug development.

2019-nCoV is a novel coronavirus was isolated and identified in 2019 in Wuhan, China. On 17th February and according to world health organization, a number of 71 429 confirmed cases worldwide, among them 2162 new cases recorded in the last 24 hours. There is no drug or vaccine for human and animal coronavirus. The inhibition of 3CL hydrolase enzyme provides a promising therapeutic principle for developing treatments against CoViD-19. The 3CLpro (Mpro) known for involving in counteracting the host innate immune response. This work presents the inhibitory effect of some natural compounds against 3CL hydrolase enzyme, and explain the main interactions in inhibitor-enzyme complex. Molecular docking study carried out using Autodock Vina. By screening several molecules, we identified three candidate agents that inhibit the main protease of coronavirus. Hispidin, lepidine E, and folic acid bound tightly in the enzyme, strong hydrogen bonds have been formed (1.69-1.80&[Aring]) with the active site residues. This study provides a possible therapeutic strategy for CoViD-19.