A Giant Frontal Sinus Mucocele in an Opium Addict Patient: A Case Report.

Mucocele is a benign soft tissue mass that could occur in all accessory glands. Mucocele can also occur in paranasal sinuses. It is mostly placed in the frontal sinus and barely grows larger than 1.5 centimeters(cm). Based on the affected site, it could cause facial pain and headache. Analgesics like opioids could relieve and potentially make patients ignore the headache and cause giant frontal mucocele. This article discusses a patient with giant frontal sinus mucocele (7×8×8 cm) and opium addiction that presented with severe and intolerable pain. A 32 yr old man came to Rajaee Trauma Hospital, Shiraz, Iran with a severe headache and a large swelling of the face frontal region that developed gradually. In physical examination, the mass was non-tender, non-pulsatile, and free from the overlying normal skin. Computed tomography (CT) scan and magnetic resonance imaging (MRI) demonstrated a frontal sinus mucocele. The operation was planned, and the patient was discharged after two days. Subsequently, the 6-month follow-up of the patient was normal. Two different hypotheses are declared in this article. First, the potential role of opium addiction as a risk factor for giant mucoceles was noted, then the analgesic non-responsiveness of sinus mucoceles was described. The latter hypothesis is more likely. So, we should consider that if the patient had an analgesic-resistant headache, one differential diagnosis could be sinus mucocele. Moreover, the pos sible psychological effect of addiction on discounting face beauty was acknowledged.

Structural screening into the recognition of a potent inhibitor against non-structural protein 16: a molecular simulation to inhibit SARS-CoV-2 infection.

COVID-19 infection is caused by endemic crown infection (SARS-CoV-2) and is associated with lung damage and severe immune response. Non-Structural Proteins are the central components of coronaviral transcription and replication machinery in SARS-CoV-2 and also stimulate mRNA cap methylation to avoid the immune response. Non-Structural Protein 16 (NSP16) is one of the primary targets for the drug discovery of coronaviruses. Discovering an effective inhibitor against the NSP16 in comparison with Sinefungin was the main purpose of this investigation. Binding free-energy calculations, computational methods of molecular dynamics, docking, and virtual screening were utilized in this study. The ZINC and PubChem databases were applied to screen some chemical compounds regarding Sinefungin as a control inhibitor. Based on structural similarity to Sinefungin, 355 structures were obtained from the mentioned databases. Subsequently, this set of compounds were monitored by AutoDock Vina software, and ultimately the potent inhibitor (PUBCHEM512713) was chosen. At the next stage, molecular dynamics were carried out by GROMACS software to evaluate the potential elected compounds in a simulated environment and in a timescale of 100 nanoseconds. MM-PBSA investigation exhibited that the value of binding free energy for PUBCHEM512713 (-30.829 kJ.mol-1) is more potent than Sinefungin (-11.941 kJ.mol-1). Furthermore, the results of ADME analysis illustrated that the pharmacokinetics, drug-likeness, and lipophilicity parameters of PUBCHEM512713 are admissible for human utilization. Finally, our data suggested that PUBCHEM512713 is an effective drug candidate for inhibiting the NSP16 and is suitable for in vitro and in vivo studies.Communicated by Ramaswamy H. Sarma.

Designing a natural inhibitor against human kynurenine aminotransferase type II and a comparison with PF-04859989: a computational effort against schizophrenia.

The Kynurenine aminotransferase II (KATII) enzyme has an essential role in L-kynurenine transmission to kynurenic acid (KYNA). High concentration of kynurenic acid associates with schizophrenia and some neurocognitive disorders. Decreasing KYNA production via inhibiting KATII would be an effective method for treating and understanding the related central nervous system (CNS) diseases. This study aimed to discover a potent inhibitor against human KATII (hKATII) in comparison with PF-04859989. We utilized the computational methods of molecular dynamics, virtual screening, docking, and binding free-energy calculations. Initially, the 58722 compounds from three drug libraries, including IBS library, DrugBank library, and Analyticon library, were obtained. At the next stage, these sets of compounds were screened by AutoDock Vina software, and a potent inhibitor (ZINC35466084) was selected. Following the screening, molecular dynamics simulations for both ZINC35466084 and PF-04859989 were performed by GROMACS software. MM-PBSA analysis showed that the amount of binding free energy for ZINC35466084 (-61.26 KJ mol-1) is more potent than PF-04859989 (-43.14 KJ mol-1). Furthermore, the ADME analysis results revealed that the pharmacokinetic parameters of ZINC35466084 are acceptable for human use. Eventually, our data demonstrated that ZINC35466084 is suitable for hKATII inhibition, and it is an appropriate candidate for further studies in the laboratory. Communicated by Ramaswamy H. Sarma.

Computational investigation on the effects of pharmaceutical polymers on the structure and dynamics of interleukin2 in heat stress.

Application of proteinous drugs can be associated with difficulties during both in storage/transportation and in the body when they are used. However, using pharmaceutical carbohydrates that are widely employed in drug delivery systems, besides the drug can be protected, these systems leading to gradually release the drug over time, or deliver it to the target cell. Using a combination of molecular modeling and simulation techniques, in this study the effects of five carbohydrate polymers of Chitosan, Alginate, Cyclodextrin, Hyaluronic acid and Pectin on structure and dynamics of interleukin2 protein at 298 K and 343 K, are investigated. Data achieved using molecular modeling methods showed that when the temperature rises, the protein stability decreases. Among different polymers, Chitosan and Cyclodextrin have shown to be able to protect protein against the negative effects of high temperatures in comparison with other polymers which suggests that the use of Cyclodextrin biopolymer for the preparation of pharmaceutical formulations of interleukin2 can be the best possible choice among other polymers investigated in this research.Communicated by Ramaswamy H. Sarma.