Search

Mohamed Moukhyer,1,2 Mohamed Salih Mahfouz,3 Mahmoud M Habibullah,4 Nouf Hussain Abuhadi,5 Nizar A Khamjan,4 Aymen M Madkhali,4 Ali O Hakamy,6 Hassan A Hamali,4 Mazharul Hoque,1 Mohtashim Lohani,1 Aziza Mukhayer7,8 1Emergency Medical Services, Faculty of Applied Medical Sciences, Jazan University, Jazan, Saudi Arabia; 2Public Health Programs, School of Medicine, University of Limerick, Limerick, Ireland; 3Department of Family and Community Medicine, Faculty of Medicine, Jazan University, Jazan, Saudi Arabia; 4Medical Laboratory Technology Department, Jazan University, Jazan, Saudi Arabia; 5Diagnostic Radiology Technology Department, College of Applied Medical Sciences, Jazan University, Jazan, Saudi Arabia; 6Department of Respiratory Therapy, Faculty of Applied Medical Sciences, Jazan University, Jazan, Saudi Arabia; 7Faculty of Medicine, Ahfad University for Women, Omdurman, Sudan; 8Department of Health Promotion, University of Maastricht, Maastricht, The NetherlandCorrespondence: Mohamed Moukhyer, Tel +966-568878291, Email mmoukhyer@jazanu.edu.saBackground: The emergence of COVID-19 posed a threat to millions of lives worldwide. The pandemic impacts extended to affect people’s psychological well-being, resulting in significant behavioural change. This study was designed to assess the knowledge regarding COVID-19 precautions among the College of Applied Medical Science students at Jazan University and to evaluate the general, psychosocial, and behavioral changes due to COVID-19.Methods: This is an observational study targeting 630 undergraduate students randomly selected during January 2020, using stratified random sampling. Data were collected using an online questionnaire. Linear regression models were used to evaluate the predictors of three outcome measures: knowledge, attitudes, and practice scores.Results: Knowledge of COVID-19 revealed that the students with correct answers ranged from 48.9 to 95%. Furthermore, significant gender differences are found regarding shortness of breath, fatigue, persistent chest discomfort, headache, and malaise (p < 0.05). Knowledge scores differed significantly across gender and academic level (p < 0.05) and so does attitude scores (p < 0.05). No significant difference was observed between practice scores according to socio-demographic background (p > 0.05). The linear regression model showed that females had significantly higher knowledge, attitudes, and practice scores (p < 0.05) as well as those within the 21– 23 age group and above (p < 0.05). Students residing in urban and semi-urban places had significantly higher scores for knowledge, attitudes, and practice (p < 0.05).Conclusion: The results demonstrated moderate knowledge about COVID-19 among study participants, with significant differences between the responses of males and females and among the urban and rural populations. Outcomes suggest the need for interventions to bridge students’ knowledge about COVID-19 and practice gaps. Students were concerned about basic life amenities and the inability to provide for their dear ones regarding behavioral changes.Keywords: COVID-19, health and safety, public health

Mahmoud M Habibullah,1,2 Syam Mohan,3,4 Nabeel Kashan Syed,5 Hafiz A Makeen,5 Qazi Mohammad Sajid Jamal,6 Hani Alothaid,7 Farkad Bantun,8 Alaa Alhazmi,1,2 Ali Hakamy,2,9 Yahia A Kaabi,1 Ghalia Samlan,10 Mohtashim Lohani,11 Neelaveni Thangavel,12 Mohamed Ahmed Al-Kasim5 1Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, Jazan University, Jazan, Saudi Arabia; 2SMIRES for Consultation in Specialized Medical Laboratories, Jazan University, Jazan, Saudi Arabia; 3Substance Abuse and Toxicology Research Center, Jazan University, Jazan, Saudi Arabia; 4School of Health Science, University of Petroleum and Energy Studies, Dehradun, Uttarakhand, India; 5Pharmacy Practice Research Unit, Department of Clinical Pharmacy, Faculty of Pharmacy, Jazan University, Jazan, Saudi Arabia; 6Department of Health Informatics, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah, Saudi Arabia; 7Department of Basic Sciences, Faculty of Applied Medical Sciences, Al-Baha University, Al-Baha, Saudi Arabia; 8Department of Microbiology, Faculty of Medicine, Umm Al-Qura University, Makkah, Saudi Arabia; 9Respiratory Therapy Department, Faculty of Applied Medical Sciences, Jazan University, Jazan, Saudi Arabia; 10Department of Food Science and Nutrition, College of Food and Agriculture Sciences, King Saud University, Riyadh, Saudi Arabia; 11Emergency Medical Services Department, Faculty of Applied Medical Sciences, Jazan University, Jazan, Saudi Arabia; 12Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Jazan University, Jazan, Saudi ArabiaCorrespondence: Mahmoud M Habibullah, Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, Jazan University, Al Maarefah Road, Jazan, Saudi Arabia, Tel +966 556644205, Email mhabibullah@jazanu.edu.saIntroduction: Numerous drugs with potent toxicity against cancer cells are available for treating malignancies, but therapeutic efficacies are limited due to their inefficient tumor targeting and deleterious effects on non-cancerous tissue. Therefore, two improvements are mandatory for improved chemotherapy 1) novel delivery techniques that can target cancer cells to deliver anticancer drugs and 2) methods to specifically enhance drug efficacy within tumors. The loading of inert drug carriers with anticancer agents and peptides which are able to bind (target) tumor-related proteins to enhance tumor drug accumulation and local cytotoxicity is a most promising approach.Objective: To evaluate the anticancer efficacy of Chitosan nanoparticles loaded with human growth hormone hGH fragment 176– 191 peptide plus the clinical chemotherapeutic doxorubicin in comparison with Chitosan loaded with doxorubicin alone.Methods: Two sets of in silico experiments were performed using molecular docking simulations to determine the influence of hGH fragment 176– 191 peptide on the anticancer efficacy of doxorubicin 1) the binding affinities of hGH fragment 176– 191 peptide to the breast cancer receptors, 2) the effects of hGH fragment 176– 191 peptide binding on doxorubicin binding to these same receptors. Further, the influence of hGH fragment 176– 191 peptide on the anticancer efficacy of doxorubicin was validated using viability assay in Human MCF-7 breast cancer cells.Results: In silico analysis suggested that addition of the hGH fragment to doxorubicin-loaded Chitosan nanoparticles can enhance doxorubicin binding to multiple breast cancer protein targets, while photon correlation spectroscopy revealed that the synthesized dual-loaded Chitosan nanoparticles possess clinically favorable particle size, polydispersity index, as well as zeta potential.Conclusion: These dual-loaded Chitosan nanoparticles demonstrated greater anti-proliferative activity against a breast cancer cell line (MCF-7) than doxorubicin-loaded Chitosan. This dual-loading strategy may enhance the anticancer potency of doxorubicin and reduce the clinical side effects associated with non-target tissue exposure.Keywords: anticancer potency, nanoparticles, cytotoxicity, docking analysis

Raju K Mandal,1,* Munawwar Ali Khan,2,* Arif Hussain,3 Sajad A Dar,1 Sultan Aloufi,4 Arshad Jawed,1 Mohd Wahid,1 Aditya K Panda,5 Mohtashim Lohani,6 Naseem Akhter,7 Saif Khan,8 Bhartendu Nath Mishra,9 Shafiul Haque1 1Research and Scientific Studies Unit, College of Nursing and Allied Health Sciences, Jazan University, Jazan, Saudi Arabia; 2Department of Life and Environmental Sciences, College of Natural and Health Sciences, Zayed University, Dubai, United Arab Emirates; 3School of Life Sciences, Manipal Academy of Higher Education, Dubai, United Arab Emirates; 4Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, University of Ha’il, Ha’il, Saudi Arabia; 5Centre for Life Sciences, Central University of Jharkhand, Ranchi, Jharkhand, India; 6Department of Emergency Medical Services, College of Applied Medical Sciences, Jazan University, Jazan, Saudi Arabia; 7Department of Laboratory Medicine, Faculty of Applied Medical Sciences, Al Baha University, Al Baha, Saudi Arabia; 8Department of Basic Sciences, College of Dentistry, University of Ha’il, Ha’il, Saudi Arabia; 9Department of Biotechnology, Institute of Engineering and Technology, Lucknow, Uttar Pradesh, India *These authors contributed equally to this work Background: Mannose-binding lectin (MBL) or mannose-binding protein (MBP), encoded by MBL2 gene and secreted by the liver, activates complement system through lectin pathway in innate immunity against the host’s infection. Conflictingly, a number of MBL2 variants, rs1800450 (A>B), rs1800451 (A>C), rs5030737 (A>D), rs7096206 (Y>X), rs11003125 (H>L), and rs7095891 (P>Q) allele, have been found to be associated with compromised serum levels and pulmonary tuberculosis (PTB) susceptibility. The present meta-analysis study was performed to evaluate the potential association of these MBL2 gene variants with PTB susceptibility.Materials and methods: A quantitative synthesis was performed on PubMed (Medline), EMBASE, and Google Scholar web database searches. A meta-analysis was performed to calculate the pooled odds ratios and 95% CIs for all the genetic models.Results: A total of 14 eligible studies were included to analyze their pooled data for associations between alleles, genotypes, and minor allele carriers. The statistical analysis revealed the significant reduced PTB risk with homozygous variant genotype of rs1800451 polymorphism (CC vs AA: P=0.043; OR =0.828, 95% CI =0.689–0.994). Contrary to this, the variant allele of rs5030737 polymorphism showed association with increased PTB risk (D vs A: P=0.026; OR =1.563, 95% CI =1.054–2.317). However, the other genetic models of rs1800450 (A>B), rs7096206 (Y>X), and rs11003125 (H>L) MBL2 gene polymorphisms did not divulge any association with PTB susceptibility.Conclusion: The current meta-analysis concludes that rs1800451 (A>C) and rs5030737 (A>D) polymorphisms of MBL2 gene play a significant role in PTB susceptibility. Further, well-designed epidemiological studies with larger sample size including consideration of environmental factors are warranted for the future. Keywords: meta-analysis, mannose-binding lectin, MBL2, pulmonary tuberculosis, PTB, polymorphism

Strong association has been recently observed between periodontitis/gingivitis and Oral squamous cell carcinoma (OSCC). A high incidence of oral cancer has been reported in the case of chronic periodontitis. Recently Cell cycle regulatory /Senescence genes have been associated with Gingivitis/ Periodontitis susceptibility. Cyclin D1 is one such cell cycle regulatory gene. Several findings have reported that Cyclin D1 (CCND1) G870A Single nucleotide polymorphism is associated with oral cancer (OC) risk, but yielded inconsistent data across different studies. This meta-analysis explores the precise relationship between CCND1 G870A polymorphism and OC risk. PubMed (Medline), EMBASE, & Google Scholar databases were searched for eligible studies and pooled odds ratios (ORs) and 95% confidence intervals (CI) were calculated. Newcastle-Ottawa analysis was done for selected articles quality assessment, bias in publication (if any) was estimated through Funnel plots and Egger’s test. Pooled analysis from eleven eligible studies suggests that CCND1 G870A polymorphism is not significantly associated with OC risk. Sub-group analysis by ethnicity failed to show any association. Sequential single study omission was performed to determine the credibility and resilience of the inferences drawn.

This current study’s primary aim is to discover new and exact traveling wave solutions to the time-fractional phi-four equation and the (2+1) dimensional Calogero–Bogoyavlanskil schilf (CBS) equation in the perspective of nonlinear traveling wave phenomena. The modified extended tanh-function method is imposed on the phi-four and the (2+1) dimensional CBS equations in this case. Consequently, lump, mixed lump, lump-periodic, lump-periodic-kink, kink, singular kink, kink soliton, periodic, and singular solutions are exhibited in trigonometric, hyperbolic, and rational function solutions. To enucleate, the underlying traveling​ structures, achieved solutions are established by making their dynamic comportment of the exact solutions presented in three-dimensional (3D), contour, and two-dimensional (2D) chart with computational software MATLAB. In terms of conformable derivative, fractional traveling wave transformation, and the applied procedure, all the exact solutions obtained are considered to be novel. To comprehend the physical processes, we have portrayed the figures of the estimated solutions.

In this article, we investigate the lump, soliton, periodic, kink, and rogue waves to the time-fractional phi-four and (2+1) dimensional Calogero-Bogoyavlanskil schilf (CBS) equations. The (G′/G,1/G)-expansion technique is applied to obtain the solutions of the phi-four and Calogero-Bogoyavlanskil schilf (CBS) equations with the contribution of conformable derivative. The stated method declines a huge volume of calculation. The (G′/G,1/G)-expansion technique is also known as the two-variable method. Consequently, lump, mixed lump, soliton, bell-shaped soliton, periodic, kink, periodic-kink, singular kink, rogue wave solutions are displayed in hyperbolic and trigonometric function solutions. Varieties of other traveling wave solutions are also formulated with the mentioned method. Moreover, for the physical explanation of the obtained solutions, the three-dimensional (3D) surface plots, contour plots combined with 3D surface plots, and two-dimensional (2D) plots are presented using the computer software MATLAB. Additionally, it is possible to deduce that the obtained solutions and their physical properties will aid in the understanding of water wave circulation in nonlinear dynamics.

The increased inhaled application of titanium dioxide nanoparticles (TiO2 NPs) increases the potential pulmonary health risks. The present investigations were carried out to study the TiO2 NPs-induced apoptosis, oxidative stress and genotoxicity in the human lung cancer cell line, A549, a widely used cell system for pulmonary toxicity studies. Tetrazolium bromide salt and lactate dehydrogenase release assays were used to study the cytotoxicity. The genotoxicity studies were carried out using cytokinesis block micronucleus assay. Apoptosis was confirmed by the formation of apoptotic bodies and altered expression (messenger RNA (mRNA) and protein) of markers such as P53, P21, Bax, Bcl2 and cleaved caspase-3. Cells exposed to TiO2 NPs (10 and 50 μg/ml) for 6–24 h shows significant induction in oxidative stress, that is, the production of reactive oxygen species and malondialdehyde and decrease in the activity of catalase and glutathione. TiO2 NPs exposure also induces the formation of apoptotic bodies and micronucleus as marker of genotoxicity. A significant up-regulation in the expression of apoptosis markers such as P53, P21 and cleaved caspase-3 was observed, while the levels were down-regulated for Bcl2 at both mRNA and protein levels. TiO2 NPs exposure could not pose significant effects on Bax expression. Data indicate that nano-TiO2 induces oxidative stress, genotoxicity and apoptosis in human lung cancer cell line, A549. Our result also identifies the mechanisms involved in TiO2 NP-induced changes in A549 cells. Perhaps, reporting for the first time, the association of TiO2 NPs-induced genotoxicity and apoptosis at transcriptional and translational level in the human lung cancer cell line, A549 cells. [ABSTRACT FROM PUBLISHER]

The article discusses a study on the pharmacokinetics of Florfenicol following oral administration in poultry. Findings showed a significant decrease in plasma concentration in the poultry following single dose oral administration of Florfenicol. The study determined the hybrid rate constant of absorption phase, absorption half life, elimination phase and elimination half life in the broiler chickens. Results also attributed the higher value of elimination half life to the larger value of volume distribution rate of Florfenicol formulation.

Background: Although telemental health can make suicide prevention treatments more scalable and accessible, limited evidence demonstrates successful reductions in suicidality when interventions are administered through telehealth platforms. To address this limitation, the current work investigated the effects of two suicide prevention treatments - a clinician-guided Crisis Response Plan and a self-guided Safety Planning approach., Methods: After completing the screening process, 82 participants with high suicide ideation and/or a lifetime history of suicidal behavior were randomly assigned across the two groups. Trained research clinicians administered the interventions using a videoconferencing platform. After the intervention delivery was complete, participants reported the therapeutic alliance they experienced with their clinician using an online survey. Participants also reported their overall suicidality 45 days after receiving the intervention. In addition, participants' perceived usefulness of the received intervention and actual use of the plan were recorded. Linear and logistic regression models predicted how suicidality, perceived utility, and actual use of their intervention protocols varied depending on the high (Crisis Response Plan) versus low (self-guided Safety Planning) level of clinician-led collaboration the two treatments entailed., Results: Both Crisis Response Plan and self-guided Safety Planning were found to lower suicidality after receiving them via telehealth services. At the same time, those who received the Crisis Response Plan (the more collaborative form of therapy) reported experiencing a stronger therapeutic alliance with the clinician, utilizing the plan more often and perceiving it as more useful. These findings demonstrate the additional benefits of adopting a more collaborative approach because of its effectiveness and perceived utility, which has implications for suicide-related distress reduction in the short and long term., Conclusions: Evidence from this randomized control trial suggests that Crisis Response Plan is a suitable candidate for delivering suicide prevention via telehealth platform because of its effectiveness in reducing suicidality and its collaborative approach to building a strong therapeutic alliance, perceived usefulness, and actual utility in everyday life., Trial Registration: This paper was part of a registered RCT: https://clinicaltrials.gov/study/NCT04888845 . Registration date: Date: 2021-04-22., Competing Interests: Declarations Ethics approval and consent to participate Ethics approval was received from the Institutional Review Board at the University of Utah in accordance with the Declaration of Helsinki. Consent obtained from all of the participants was informed. Consent for publication Not applicable. Competing interests Scott Langenecker has an interest in Secondary Triad, Inc. All other authors declare that they have no conflicts of interest., (© 2024. The Author(s).)

The reliability of cognitive demand measures in controlled laboratory settings is well-documented; however, limited research has directly established their stability under real-life and high-stakes conditions, such as operating automated technology on actual highways. Partially automated vehicles have advanced to become an everyday mode of transportation, and research on driving these advanced vehicles requires reliable tools for evaluating the cognitive demand on motorists to sustain optimal engagement in the driving process. This study examined the reliability of five cognitive demand measures, while participants operated partially automated vehicles on real roads across four occasions. Seventy-one participants (aged 18-64 years) drove on actual highways while their heart rate, heart rate variability, electroencephalogram (EEG) alpha power, and behavioral performance on the Detection Response Task were measured simultaneously. Findings revealed that EEG alpha power had excellent test-retest reliability, heart rate and its variability were good, and Detection Response Task reaction time and hit-rate had moderate reliabilities. Thus, the current study addresses concerns regarding the reliability of these measures in assessing cognitive demand in real-world automation research, as acceptable test-retest reliabilities were found across all measures for drivers across occasions. Despite the high reliability of each measure, low intercorrelations among measures were observed, and internal consistency was better when cognitive demand was estimated as a multi-factorial construct. This suggests that they tap into different aspects of cognitive demand while operating automation in real life. The findings highlight that a combination of psychophysiological and behavioral methods can reliably capture multi-faceted cognitive demand in real-world automation research., (© 2024. The Author(s).)

Background: Clinician collaboration can help high-risk individuals to manage their suicidal crises. However, limited research has directly examined how higher patient-clinician collaboration during assessment and intervention can effectively reduce suicidal ideation. This novel randomized clinical trial compared a high vs. low level of patient-clinician collaboration by pairing commonly used assessment (Structured Interview vs. Narrative Assessment) and intervention approaches (Safety Planning Intervention vs. Crisis Response Planning). We hypothesized that the interventions involving higher (than lower) patient-clinician collaboration during assessment (Narrative Assessment) or intervention (Crisis Response Planning) would lead to larger reductions in suicidal ideation., Methods: Eighty-two participants with a history of suicide ideation and/or attempts were randomly assigned to one of the four interventions varying in patient-clinician collaboration. After attrition, sixty-six participants completed the study. Suicidal ideation via ecological momentary assessment was measured 14 days before and 14 days after treatment., Results: Although the severity of suicidal ideation decreased in all groups, the two groups that included highly collaborative assessment had larger pre-post reductions in suicidal ideation (Narrative Assessment+Safety Plan; d within  = 0.26, and Narrative Assessment+Crisis Response Plan; d within  = 0.19) than the groups that included a checklist-based assessment (Structured Interview)., Limitations: Longer follow-up periods with a larger sample would have provided an understanding of the durability of intervention effects., Conclusion: Results suggest that the inclusion of higher patient-clinician collaboration techniques during suicide risk assessment can effectively reduce suicidal thoughts. Thus, clinician-led collaborative risk assessment approaches can enhance the effects of safety planning-type interventions among patients with elevated risk for suicide versus checklist-based assessment approaches., Competing Interests: Declaration of competing interest Scott Langenecker has an interest in Secondary Triad, Inc. All other authors declare that they have no conflicts of interest., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Background: Cytokines, including interleukin-12 (IL-12), are proteins that regulate cell survival, proliferation, differentiation, and function. IL-12 is a heterodimeric proinflammatory cytokine. It possesses tumoricidal properties and promotes M1 macrophage polarization and IFN-γ production by T helper (Th1) cells, which in turn stimulates the antitumor cytotoxic cluster of eight positive (CD8+) and natural killer cells, therefore activating an effector immune response against tumor cells., Materials and Methods: Herein, the IL-2 levels of 60 patients with generalized chronic periodontitis (GCP) were assessed. Plaque index, gingival index, pocket probing depth, bleeding on probing percentage (BOP %), and clinical attachment loss were the clinical indicators reported., Results: Patients with GCP in the pretreatment group had substantially lower mean IL-12 levels than those in the post-treatment group. Short-term, nonsurgical treatment (NST) considerably improved periodontal indices and increased IL-12 levels, thereby reducing oral cancer risk., Conclusion: NST is a cost-effective and accessible cancer prevention procedure for general dentists., (© 2024. The Author(s), under exclusive licence to Royal Academy of Medicine in Ireland.)

Poor diet quality (diet diversity and animal-source food [ASF] consumption) during childhood negatively affects growth, development, behaviour and physiologic function in later life. Relatively less is known about the impact of poor diet on the growth of school-age children compared to children <5 years of age, especially in low/middle-income countries. A better understanding of delivery strategies for effective interventions to improve diet and hence growth in school-age children is needed. A 36-month longitudinal controlled impact evaluation in rural Nepal assessed the nutrition and growth of children <5 years of age in families assigned via community clusters to full package intervention (community development, training in nutrition [during pregnancy and for children <5 years] and livestock husbandry), partial package (training only) or control (no inputs). Concurrent data were collected prospectively (baseline plus additional four rounds) on school-age children (5-8 years at baseline) in these households; the present study analysed findings in the cohort of school-age children seen at all five study visits (n = 341). Diet quality improved more in the full package school-age children compared to those in partial package or control households. full package children consumed more ASF (β +0.40 [CI 0.07,0.73], p < 0.05), more diverse diets (β +0.93 [CI 0.55,1.31], p < 0.001) and had better head circumference z-scores (β +0.21 [CI 0.07,0.35], p < 0.01) than control children. In conclusion, a multi-sectoral community development intervention was associated with improvements in diet and growth of school-age children in rural Nepal even though the intervention focused on the diet of children <5 years of age. The diet and growth of school-age children can be favourably influenced by community-level interventions, even indirectly., (© 2024 The Authors. Maternal & Child Nutrition published by John Wiley & Sons Ltd.)

Application of Convolutional neural network in spectrum of Medical image analysis are providing benchmark outputs which converges the interest of many researchers to explore it in depth. Latest preprocessing technique Real ESRGAN (Enhanced super resolution generative adversarial network) and GFPGAN (Generative facial prior GAN) are proving their efficacy in providing high resolution dataset. Objective: Optimizer plays a vital role in upgrading the functioning of CNN model. Different optimizers like Gradient descent, Stochastic Gradient descent, Adagrad, Adadelta and Adam etc. are used for classification and segmentation of Medical image but they suffer from slow processing due to their large memory requirement. Stochastic Gradient descent suffers from high variance and is computationally expensive. Dead neuron problem also proves to detrimental to the performance of most of the optimizers. A new optimization technique Gradient Centralization is providing the unparalleled result in terms of generalization and execution time. Method: Our paper explores the next factor which is the employment of new optimization technique, Gradient centralization (GC) to our integrated framework (Model with advanced preprocessing technique). Result and conclusion: Integrated Framework of Real ESRGAN and GFPGAN with Gradient centralization provides an optimal solution for deep learning models in terms of Execution time and Loss factor improvement., Competing Interests: Declaration of conflicting interestsThe author(s) declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.

The sudden outbreak of the COVID-19 pandemic has currently taken approximately 2.4 million lives, with no specific medication and fast-tracked tested vaccines for prevention. These vaccines have their own adverse effects, which have severely affected the global healthcare system. The discovery of the main protease structure of coronavirus (Mpro/Clpro) has resulted in the identification of compounds having antiviral potential, especially from the herbal system. In this study, the computer-associated drug design tools were utilised to analyze the reported phytoconstituents of Nigella sativa for their antiviral activity against the main protease. Fifty-eight compounds were subjected to pharmacological parameter analysis to determine their lead likeness in comparison to the standard drugs (chloroquine and nirmatrelvir) used in the treatment of SARS-CoV-2. Nearly 31 compounds were docked against five different SARS-CoV-2 main proteases, and all compounds showed better binding affinity and inhibition constant against the proteases. However, dithymoquinone and campesterol displayed the best binding scores and hence were further subjected to dynamics and MMPBSA study for 100 ns. The stability analysis shows that dithymoquinone and campesterol show less variation in fluctuation in residues compared to standard complexes. Moreover, dithymoquinone exhibited higher binding affinity and favorable interaction followed by campesterol as compared to the standard drug. The in silico computational analysis provides a promising hit for regulating the main proteases activity.Communicated by Ramaswamy H. Sarma.

Dengue virus (DENV) non-structural protein 1 (NS1) is a versatile quasi-protein essential for the multiplication of the virus. This study applied high-throughput virtual screening (HTVS) and molecular dynamics (MD) simulation to detect the potential marine natural compounds against the NS1 of DENV. The structure of the NS1 protein was retrieved from Protein Data Bank with (PDB ID: 4O6B). Missing residues were added using modeler software. Molecular operating environment (MOE) programme was used to prepare the protein before docking. Virtual screening was performed on PyRx software to identify natural compounds retrieved from Comprehensive Marine Natural Products Database (CMNPD) against the NS1 protein, and best-docked compounds were examined by molecular docking and molecular dynamic (MD) simulation. Out of 31,561 marine compounds, the top 10 compounds showed docking scores lesser than -8.0 kcal/mol. One of the best hit compounds, CMNPD6802, was further analyzed using MD simulation study at 100 nanoseconds and Molecular Mechanics with Generalized Born and Surface Area Solvation (MM/GBSA). Based on its total binding energy, determined using the MM/GBSA approach, CMNPD6802 was ranked first. Its pharmacokinetic properties concerning the target protein NS1 were also evaluated. The results of the MD simulation showed that CMNPD6802 remained in close contact with the protein throughout the activation period, mapped using principal component analysis. These findings suggest that CMNPD6802 could serve as an NS1 inhibitor and may be a potential candidate for treating DENV infections.Communicated by Ramaswamy H. Sarma.