Browse publications by year: 2023

  1. Alotaibi MO, Alotaibi NM, Ghoneim AM, Ain NU, Irshad MA, Nawaz R, et al.
    Chemosphere, 2023 Oct;339:139731.
    PMID: 37557994 DOI: 10.1016/j.chemosphere.2023.139731
    Recently, there has been considerable attention towards the production of environmentally friendly nanoparticles (NPs). In this investigation, the successful synthesis of cerium oxide nanoparticles (CeO2 NPs) was achieved by employing an eco-friendly technique that utilized an extract from the leaves of local plant quinoa (Chenopodium quinoa L.). The synthesized CeO2 NPs were subjected to characterization using state-of-the-art methods. The prepared CeO2 NPs contained a round shape with clusters and have a size of 7-10 nm. To assess how effective CeO2 NPs derived from C. quinoa were against Ustilago tritici, a fungal disease that negatively affects wheat crop globally, a study was performed on two varieties of wheat crop comprised of Arooj (V1) and Akber (V2), cultivated under field conditions. CeO2 NPs were applied foliarly twice to the wheat crop at four different concentrations: T0 (0 mg/L), T1 (50 mg/L), T2 (75 mg/L), and T3 (100 mg/L). The results revealed that the control group (T0) exhibited the highest disease severity index (DSI) with a value of 75% compared to the other concentrations of CeO2 NPs on both varieties. At a concentration of 100 mg/L of CeO2 NPs, the DSI dropped to a minimum of 35% and 37% on both V1 and V2 respectively. These findings indicated that an increase in the concentration of CeO2 NPs has a beneficial impact on disease severity. Similar patterns have also been observed with disease incidence (DI), with the greatest efficacy observed at a concentration of 100 mg/L of CeO2 NPs. Our investigation has shown that CeO2 NPs exhibitd significant antifungal potential against U. tritici which may be a promising strategy to mitigate fungal disease and crop losses globally.
    MeSH terms: Mycoses*; Triticum; Nanoparticles*
  2. Parveen N, Sheikh A, Molugulu N, Annadurai S, Wahab S, Kesharwani P
    Environ Res, 2023 Nov 01;236(Pt 2):116850.
    PMID: 37558118 DOI: 10.1016/j.envres.2023.116850
    Atopic dermatitis is one of the most widespread chronic inflammatory skin conditions that can occur at any age, though the prevalence is highest in children. The purpose of the current study was to prepare and optimize the azelaic acid (AzA) loaded SNEDDS using Pseudo ternary phase diagram, which was subsequently incorporated into the Carbopol 940 hydrogel for the treatment of atopic dermatitis. The composition was evaluated for size, entrapment efficiency, in vitro, ex vivo, and in vivo studies. The polydispersity index of the optimized preparation was found to be less than 0.5, and the size of the distributed globules was found to be 151.20 ± 3.67 nm. The SNEDDS hydrogel was characterized for pH, viscosity, spreadability, and texture analysis. When compared to the marketed formulation, SNEDDS hydrogel was found to have a higher rate of permeation through the rat skin. In addition, a skin irritation test carried out on experimental animals showed that the SNEDDS formulation did not exhibit any erythematous symptoms after a 24-h exposure. In conclusion, the topical delivery of AzA through the skin using SNEDDS hydrogel could prove to be an effective approach for the treatment of atopic dermatitis.
    MeSH terms: Animals; Child; Dicarboxylic Acids/toxicity; Humans; Particle Size; Skin; Hydrogels/pharmacology; Hydrogels/therapeutic use; Rats
  3. Lim JY, Teng SY, How BS, Loy ACM, Heo S, Jansen J, et al.
    Environ Pollut, 2023 Oct 15;335:122335.
    PMID: 37558197 DOI: 10.1016/j.envpol.2023.122335
    Conventional fossil fuels are relied on heavily to meet the ever-increasing demand for energy required by human activities. However, their usage generates significant air pollutant emissions, such as NOx, SOx, and particulate matter. As a result, a complete air pollutant control system is necessary. However, the intensive operation of such systems is expected to cause deterioration and reduce their efficiency. Therefore, this study evaluates the current air pollutant control configuration of a coal-powered plant and proposes an upgraded system. Using a year-long dataset of air pollutants collected at 30-min intervals from the plant's telemonitoring system, untreated flue gas was reconstructed with a variational autoencoder. Subsequently, a superstructure model with various technology options for treating NOx, SOx, and particulate matter was developed. The most sustainable configuration, which included reburning, desulfurization with seawater, and dry electrostatic precipitator, was identified using an artificial intelligence (AI) model to meet economic, environmental, and reliability targets. Finally, the proposed system was evaluated using a Monte Carlo simulation to assess various scenarios with tightened discharge limits. The untreated flue gas was then evaluated using the most sustainable air pollutant control configuration, which demonstrated a total annual cost, environmental quality index, and reliability indices of 44.1 × 106 USD/year, 0.67, and 0.87, respectively.
    MeSH terms: Artificial Intelligence; Coal/analysis; Humans; Power Plants; Reproducibility of Results; Particulate Matter/analysis
  4. Ghani HA, Alghwiri AA, Hisham H, Manaf H
    Ann Rehabil Med, 2023 Aug;47(4):282-290.
    PMID: 37558204 DOI: 10.5535/arm.23067
    OBJECTIVE: To determine the effects of lower limb muscle fatigue on spatiotemporal gait parameters and turning difficulty characteristics during the extended Timed Up and Go (extended TUG) test in individuals with different severity stages of Parkinson's disease (PD).

    METHODS: Forty individuals with PD, classified as Hoehn and Yahr (H&Y) stages 2 and 3 participated in this pre- and post-experimental study design. The participants performed a continuous sit-to-stand task from a chair based on 30 cycles/min set-up to induce lower limb muscle fatigue. They performed extended TUG test immediately before and after completing the fatigue protocol. Spatiotemporal gait parameters and turning difficulty characteristics were recorded using two GoPro® Hero 4 Silver cameras. Data were subjected to a repeated-measure ANOVA.

    RESULTS: Individuals with PD experience significant changes in spatiotemporal gait parameters, specifically stride velocity and length, under conditions of lower limb muscle fatigue (p=0.001). These changes were more pronounced in individuals with PD in the H&Y stage 3 group. Additionally, both PD groups exhibited difficulty with turning, requiring more than five steps to complete a 180° turn and taking more than 3 seconds to accomplish it.

    CONCLUSION: These findings highlight the impact of muscle fatigue on gait performance in PD and suggest that individuals in later stages of the disease may be particularly affected. Further research is needed to explore interventions that can mitigate these gait impairments and improve mobility in individuals with PD.

  5. Yunus NA, Russell G, Muhamad R, Chai TL, Ahmad Zawawi MAF, Sturgiss E
    Obes Rev, 2023 Nov;24(11):e13619.
    PMID: 37558504 DOI: 10.1111/obr.13619
    Sociocultural and biological backgrounds significantly influence people's experience of obesity. Yet the experience within the Asian sociocultural context is underexplored. This scoping review aims to summarize the qualitative evidence that explores the lived experience of adults with obesity in Asian countries. Guided by the Joanna Briggs Institute (JBI) approach, we systematically searched five databases (MEDLINE, EMBASE, PsychINFO, CINAHL, and Scopus) for studies exploring the lived experience of adults with obesity in Asian countries. Eligible studies with English full text were screened by two reviewers and analyzed using a descriptive qualitative content analysis. Of the 16,764 articles retrieved, 11 were included. The qualitative data can be summarized into three categories: (1) cultural norms shaped the lived experience with obesity, (2) the influence of obesity on social relationships, and (3) coping with life challenges. Despite the small number of studies, a strong influence of the sociocultural environment on the lived experience of obesity was evident, particularly on social roles and expectations, social relationships, the stigma of obesity, and life challenges. The extent and significance of this sociocultural influence on the Asian population warrant further exploration. Future research should fully report the qualitative methods to provide contextual information about the study.
  6. Yoshida N, Draganov PV, John S, Neumann H, Rani RA, Hsu WH, et al.
    Dig Dis Sci, 2023 Oct;68(10):3943-3952.
    PMID: 37558800 DOI: 10.1007/s10620-023-08057-2
    INTRODUCTION: In light-emitting diode (LED) and LASER colonoscopy, linked color imaging (LCI) and blue light/laser imaging (BLI) are used for lesion detection and characterization worldwide. We analyzed the difference of LCI and BLI images of colorectal lesions between LED and LASER in a multinational study.

    METHODS: We prospectively observed lesions with white light imaging (WLI), LCI, and BLI using both LED and LASER colonoscopies from January 2020 to August 2021. Images were graded by 27 endoscopists from nine countries using the polyp visibility score: 4 (excellent), 3 (good), 2 (fair), and 1 (poor) and the comparison score (LED better/similar/LASER better) for WLI/LCI/BLI images of each lesion.

    RESULTS: Finally, 32 lesions (polyp size: 20.0 ± 15.2 mm) including 9 serrated lesions, 13 adenomas, and 10 T1 cancers were evaluated. The polyp visibility scores of LCI/WLI for international and Japan-expert endoscopists were 3.17 ± 0.73/3.17 ± 0.79 (p = 0.92) and 3.34 ± 0.78/2.84 ± 1.22 (p 

    MeSH terms: Colonoscopy/methods; Color; Humans; Lasers
  7. Siraz MMM, Kamal MH, Khan ZH, Alam MS, Al Mahmud J, Rashid MB, et al.
    Environ Monit Assess, 2023 Aug 10;195(9):1028.
    PMID: 37558890 DOI: 10.1007/s10661-023-11636-5
    This study marks the first-ever assessment of radiological hazards linked to the sands and rocks of Patuartek Sea Beach, situated along one of the world's longest sea beaches in Cox' Bazar of Bangladesh. Through the utilization of an HPGe detector, a comprehensive analysis of the activity concentrations of 226Ra, 232Th, and 40 K was conducted, and their activity ranged from 7 to 23 Bq/kg, 9-58 Bq/kg, and 172-340 Bq/kg, respectively, in soils, and 19-24 Bq/kg, 27-39 Bq/kg, and 340-410 Bq/kg, respectively, in rocks. Some sand samples exhibited elevated levels of 232Th, while the rock samples displayed higher levels of 40 K compared to the global average. The radiological hazard parameters were assessed, and no values surpassed the recommended limits set by several international organizations. Hence, the sands and rocks of Patuartek sea beach pose no significant radiological risk to the residents or tourists. The findings of this study provide crucial insights for the development of a radiological baseline map in the country, which is important due to the commissioning of the country's first nuclear power plant Rooppur Nuclear Power Plant. The data may also stimulate interest in the rare-earth minerals present in the area, which is important for the electronics industry, thorium-based nuclear fuel cycles.
    MeSH terms: Bangladesh; Bathing Beaches; Potassium Radioisotopes/analysis; Radiation Monitoring*; Radioactivity*; Silicon Dioxide/analysis; Soil; Thorium/analysis
  8. Bjørklund G, Cruz-Martins N, Goh BH, Mykhailenko O, Lysiuk R, Shanaida M, et al.
    Curr Pharm Des, 2023 Aug 09.
    PMID: 37559241 DOI: 10.2174/1381612829666230809094242
    The average worldwide human life expectancy is 70 years, with a significantly higher value in Western societies. Many modern diseases are not associated with premature mortality but with a decreased quality of life in aged patients and an excessive accumulation of various toxic compounds in the human body during life. Today, scientists are especially interested in finding compounds that can help increase a healthy lifespan by detoxifying the body. Phytotherapy with specific approaches is used in alternative medicine to remove toxins from the body. Worldwide, research is conducted to identify medicinal plant-derived molecules that, with few or no side effects, may protect the liver and other organs. This review provides updated information about the detoxification process, the traditional and modern use of the most effective medicinal plants, their active metabolites as detoxifying agents, and the mechanisms and pathways involved in the detoxification process. Among medicinal plants with substantial detoxifying properties, a major part belongs to the Asteraceae family (Silybum marianum, Cynara scolymus, Arctium lappa, Helichrysum spp, Inula helenium, and Taraxacum officinale). The most widely used hepatoprotective phytocomponent is silymarin, a standardized extract from the Silybum marianum seeds containing a mixture of flavonolignans. Many polysaccharides, polyphenols, and terpenoids have a detoxifying effect. Overall, scientific data on medicinal plants used in phytotherapeutic practice worldwide provides an understanding and awareness of their efficacy in detoxification.
  9. Zakaria ZA, Sahmat A, Hizami Azmi A, Zainol ASN, Omar MH, Balan T, et al.
    Pharm Biol, 2023 Dec;61(1):1152-1161.
    PMID: 37559390 DOI: 10.1080/13880209.2023.2241510
    CONTEXT: Bauhinia purpurea L. (Fabaceae) is used in the Ayurvedic system to treat various oxidative-related ailments (e.g., wounds, ulcers etc.). Therefore, it is believed that the plant also has the potential to alleviate oxidative-related liver damage.

    OBJECTIVE: This study elucidates the hepatoprotective activity of chloroform extract of B. purpurea leaves (CEBP) in paracetamol (PCM)-induced liver injury (PILI) rats.

    MATERIALS AND METHODS: Male Sprague-Dawley rats (n = 6) were pre-treated once daily (p.o.) with CEBP (50-500 mg/kg) for seven consecutive days before being administered (p.o.) a hepatotoxic agent, 3 g/kg PCM. Liver enzyme levels were determined from the collected blood, while the collected liver was used to determine the activity of endogenous antioxidant enzymes and for histopathological examination. CEBP was also subjected to radical scavenging assays and phytochemical analysis.

    RESULTS: CEBP significantly (p 

    MeSH terms: Acetaminophen; Animals; Antioxidants/chemistry; Chloroform/pharmacology; Flavonoids/chemistry; Liver; Plant Extracts/therapeutic use; Rats, Sprague-Dawley; Plant Leaves/chemistry; Bauhinia*; Rats
  10. Ain QU, Iqbal MO, Khan IA, Bano N, Naeem M, Jamaludin MI, et al.
    Am J Transl Res, 2023;15(7):4533-4543.
    PMID: 37560231
    OBJECTIVE: Plant-based natural antioxidants have a wide variety of biological activities with significant therapeutic value. Mangifera indica has been used traditionally to treat a variety of ailments in animals and human, but little is defined about its biological or pharmacological effects. Therefore, the objective of the present study was to evaluate phytochemical, antioxidant, antipyretic and anti-inflammatory activities of aqueous-methanolic leaf extract of M. indica.

    METHODS: To investigate the possible impact of aqueous-methanolic leaf extract of M. indica on oxidative stress, inflammation, and pyrexia, we used a combined in vitro and in vivo series of experiments on laboratory animals.

    RESULTS: Results revealed significant antioxidant potential in 2,2-diphenylpicrylhydrazyl (DPPH) and nitric oxide (NO) scavenging assay, while significant but dose dependent antipyretic potential was documented in typhoid-paratyphoid A and B (TAB) vaccine and prostaglandin E (PGE) induced pyrexia models. Significant anti-inflammatory effects were observed in both acute and chronic inflammatory models of arachidonic acid and formalin. Phytochemical screening and high-performance liquid chromatography (HPLC) analysis of M. Indica confirmed the presence of mangiferin, quercetin, and isoquercetin. These phytoconstituents likely play a role in the observed biological activities. Our results show that M. indica has antioxidant, anti-inflammatory, and antipyretic effects, lending credence to its traditional use and advocating for its utilization as a viable contender in treating oxidative stress-associated ailments.

    CONCLUSION: It is concluded that Magnifera indica has various properties in the treatment of various diseases.

  11. Nelson VK, Nuli MV, Mastanaiah J, Saleem T S M, Birudala G, Jamous YF, et al.
    Front Endocrinol (Lausanne), 2023;14:1201198.
    PMID: 37560308 DOI: 10.3389/fendo.2023.1201198
    Colorectal cancer (CRC) is one of the most deaths causing diseases worldwide. Several risk factors including hormones like insulin and insulin like growth factors (e.g., IGF-1) have been considered responsible for growth and progression of colon cancer. Though there is a huge advancement in the available screening as well as treatment techniques for CRC. There is no significant decrease in the mortality of cancer patients. Moreover, the current treatment approaches for CRC are associated with serious challenges like drug resistance and cancer re-growth. Given the severity of the disease, there is an urgent need for novel therapeutic agents with ideal characteristics. Several pieces of evidence suggested that natural products, specifically medicinal plants, and derived phytochemicals may serve as potential sources for novel drug discovery for various diseases including cancer. On the other hand, cancer cells like colon cancer require a high basal level of reactive oxygen species (ROS) to maintain its own cellular functions. However, excess production of intracellular ROS leads to cancer cell death via disturbing cellular redox homeostasis. Therefore, medicinal plants and derived phytocompounds that can enhance the intracellular ROS and induce apoptotic cell death in cancer cells via modulating various molecular targets including IGF-1 could be potential therapeutic agents. Alkaloids form a major class of such phytoconstituents that can play a key role in cancer prevention. Moreover, several preclinical and clinical studies have also evidenced that these compounds show potent anti-colon cancer effects and exhibit negligible toxicity towards the normal cells. Hence, the present evidence-based study aimed to provide an update on various alkaloids that have been reported to induce ROS-mediated apoptosis in colon cancer cells via targeting various cellular components including hormones and growth factors, which play a role in metastasis, angiogenesis, proliferation, and invasion. This study also provides an individual account on each such alkaloid that underwent clinical trials either alone or in combination with other clinical drugs. In addition, various classes of phytochemicals that induce ROS-mediated cell death in different kinds of cancers including colon cancer are discussed.
    MeSH terms: Hormones/therapeutic use; Humans; Insulin-Like Growth Factor I; Reactive Oxygen Species/metabolism
  12. Hussain M, Ali O, Raza N, Zabiri H, Ahmed A, Ali I
    RSC Adv, 2023 Aug 04;13(34):23796-23811.
    PMID: 37560619 DOI: 10.1039/d3ra01219k
    The conversion of biomass through thermochemical processes has emerged as a promising approach to meet the demand for alternative renewable fuels. However, these processes are complex, labor-intensive, and time-consuming. To optimize the performance and productivity of these processes, modeling strategies have been developed, with steady-state modeling being the most commonly used approach. However, for precision in biomass gasification, dynamic modeling and control are necessary. Despite efforts to improve modeling accuracy, deviations between experimental and modeling results remain significant due to the steady-state condition assumption. This paper emphasizes the importance of using Aspen Plus® to conduct dynamics and control studies of biomass gasification processes using different feedstocks. As Aspen Plus® is comprising of its Aspen Dynamics environment which provides a valuable tool that can capture the complex interactions between factors that influence gasification performance. It has been widely used in various sectors to simulate chemical processes. This review examines the steady-state and dynamic modeling and control investigations of the gasification process using Aspen Plus®. The software enables the development of dynamic and steady-state models for the gasification process and facilitates the optimization of process parameters by simulating various scenarios. Furthermore, this paper highlights the importance of different control strategies employed in biomass gasification, utilizing various models and software, including the limited review available on model predictive controller, a multivariable MIMO controller.
  13. Almaqtari FA, Elsheikh T, Abdelkhair F, Mazrou YSA
    Heliyon, 2023 Aug;9(8):e18453.
    PMID: 37560679 DOI: 10.1016/j.heliyon.2023.e18453
    This study analyzes the impact of environmental disclosure, board attributes, and firms' specifics on the levels of environmental and ESG performance in Europe and Asia. The study utilizes secondary data from Refinitiv Eikon database for 8094 firms for the period between 2016 and 2021. The study employs panel data analysis using fixed effect models to estimate the results. The findings suggest that disclosure on emissions, innovations, environmental controversies, environmentally friendly products, proactive environmental investments, environmental expenses, and fines charged by authorities have a positive and significant influence on the level of firms' environmental and ESG performance. Furthermore, the study identifies board tenure, independence, size, and meetings as being associated with greater levels of environmental disclosures, reporting, and sustainability score. However, board diversity is found to have a limited contribution to environmental disclosures, especially in Asian countries. Additionally, the results reveal that companies with higher revenue growth, larger size and market capitalization, and better performance have greater and better disclosure of environmental and sustainability issues. The study provides practical implications for policymakers to establish comprehensive guidelines for environmental and sustainability reporting based on the analysis of institutional, regulatory frameworks, legislation, and sustainability score enforcement status of the country.
  14. Uzir MUH, Bukari Z, Al Halbusi H, Lim R, Wahab SN, Rasul T, et al.
    Heliyon, 2023 Aug;9(8):e18666.
    PMID: 37560680 DOI: 10.1016/j.heliyon.2023.e18666
    Technology and its continuous advancement facilitate human beings to get rid of their criticality and limitation. Applied artificial intelligence (AAI) is one of the latest forms that delimited the limitation of human beings. Smartwatch acts as an applied artificial intelligence to assist various patients to check medical care without going to hospital and physicians. This (three) multiple-study research focused on the intention to use, purchase, and their satisfaction and spread positive word of mouth among others in the Ghanaian. To investigate these issues two renowned theories were underpinned- TAM theory and the Stimulus-Organism-Response (S-O-R). Total 550, 320, and 170 respondents were interviewed with Google forms due to COVID-19 using social media. AI-enabled smartwatch considering Perceived Ease of Use (PEOU), Perceived Usefulness (PU), Perceived Credibility (PC), Perceived Self-Efficacy (PSE), and Perceived Financial Cost (PFC) were significant on intention to adoption and adoption intention on actual purchase. The final study showed device quality, its service level, their usage experience, perceived value, and the extent to which the satisfied customers made positive word of mouth to their friends and family, colleagues and followers. This research is significant in understanding the usage of AI-enabled smartwatches as a device doctor or electronic doctor (e-doctor).
  15. Majekodunmi TB, Shaari MS, Abidin NZ, Ridzuan AR
    Heliyon, 2023 Aug;9(8):e18625.
    PMID: 37560688 DOI: 10.1016/j.heliyon.2023.e18625
    The pressing global effort to tackle CO2 emissions has brought about a strong emphasis on adopting green technology by economies striving for low-carbon development. Within this context, this research investigates the environmental significance of green technology and exports in Malaysia. By examining 30-year data from 1989 to 2019 and utilising the autoregressive distributed lag model (ARDL), this study explores these variables' long-run and short-run effects on Malaysia's environment. The outcomes reveal noteworthy insights: population growth and green technology negatively impact environmental degradation, whereas exports and economic expansion contribute to environmental depletion over the long term. However, the influences of a higher population and exports are inconsequential in the short term. Additionally, the study captures the influences of transient economic challenges, such as the COVID-19 outbreak. Consequently, the study emphasises crucial policy implications for the Malaysian government. Firstly, it strongly recommends increasing investment in sustainable technology, especially within the manufacturing sector, to mitigate the adverse environmental impact of exports. Furthermore, it suggests incentivizing companies to embrace green technology through subsidies for acquiring renewable energy and imposing higher taxes on non-renewable energy sources. Additionally, policymakers are urged to prioritise human capital development by raising public awareness about the dangers of heightened CO2 emissions. Malaysia can leverage its expertise to foster economic expansion without compromising the environment by engaging the working population in environmentally sustainable economic activities. These policy recommendations aim to expedite the shift towards a decarbonised economy, promote sustainable development, and safeguard Malaysia's natural resources.
  16. Khai TS, Asaduzzaman M
    Vaccine X, 2023 Dec;15:100360.
    PMID: 37560758 DOI: 10.1016/j.jvacx.2023.100360
    Access to vaccinations is crucial for everyone in the fight against the COVID-19 pandemic, regardless of migration or refugee status. This study explored COVID-19 prevention knowledge, attitudes, and vaccination challenges among refugees and irregular migrants from Myanmar in Malaysia. This study employed a descriptive mixed-method approach. Convenience sampling was used to conduct an online survey of 174 participants and two focus groups (N = 14). The majority (51.7 %) were refugees, and 48% were irregular migrant workers. In this study, 90.9% of the participants used social networks and social media chats to obtain information about COVID-19, 84.1% understood and found the vaccination campaign helpful, and 44.2% were aware of it. Although 70% of the participants considered vaccination crucial, 95% said that they would not take it because of fear of arrest and deportation, even though they considered vaccination necessary. Approximately 21.2% of the workers reported that their employers did not provide masks or hand sanitisers. Most of the participants (39.7 %) lived in dormitories provided by their employers. This puts them at a higher risk of infection because of the difficulty in practising social distancing. As part of COVID-19 prevention, the government should grant an amnesty period and work with migrant civil society organisations to administer vaccinations and effective measures for all immigrant populations in Malaysia.
  17. Naeem I, Mateen RM, Sibtul Hassan S, Tariq A, Parveen R, Saqib MAN, et al.
    J Biomol Struct Dyn, 2023;41(15):7104-7118.
    PMID: 36036362 DOI: 10.1080/07391102.2022.2115557
    Nipah virus (NiV) is a novel zoonotic pathogen that belongs to the Paramyxovirus family. The pathogen has infected a number of people in countries like Bangladesh, India, Singapore, and Malaysia with high mortality rates. Although the NiV has been classified as a biosafety level four pathogen (BSL-4), there is no drug approved for treatment against it. In this study, the G glycoprotein of the NiV was chosen as an antiviral target. Based on ADMET criteria, BBB- and BBB + group compounds were screened out of the Gold & platinum Asinex library containing 211620 compounds. After careful evaluation, the selected ligands were then virtually screened to identify the potential inhibitors against the G glycoprotein of the NiV through molecular docking, density functional theory (DFT), and molecular dynamic (MD) simulation studies. In our study we identified 5-(1,3-Benzodioxol-5-yl)-2-[(3-fluorobenzyl)sulfanyl]-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione (from BBB- group) and 7,7-Dimethyl-1-(4-methylphenyl)-3-(4-morpholinylcarbonyl)-7,8-dihydro-2,5(1H,6H)-quinolinedione) (from BBB + group) as potential compounds for the prevention and treatment of NiV related diseases.Communicated by Ramaswamy H. Sarma.
  18. Husain S, Mohamed R, Abd Halim KB, Mohd Mutalip SS
    J Biomol Struct Dyn, 2023;41(15):7158-7173.
    PMID: 36039769 DOI: 10.1080/07391102.2022.2117244
    BRCA1-associated protein 1 (BAP1) is a nuclear-localized Ubiquitin C-terminal hydrolase (UCH) that functions as a tumour suppressor, and although BAP1 has been linked to cancer, the molecular mechanism by which BAP1 regulates cancer and its crystal structure have not been elucidated. In this study, computational approaches were used to identify the protein model of BAP1 and its potential inhibitors. The structure of the BAP1 model was constructed through homology modeling and the generated BAP1 model was observed to exhibit good quality protein model as the distribution of its amino acids in the Ramachandran's plot corresponded to 87.7% in the most favoured regions. Docking and simulating of the ubiquitin on the BAP1 model structure revealed the rearrangement of F228, F50, and H169 residues of the BAP1 and switching of BAP1's conformation into a productive state. Our screening results of potential BAP1 inhibitors against the FDA approved drugs shortlisted two potential inhibitors, which are FDA1065 and FDA755. We then performed molecular dynamics simulations and Molecular mechanics Poisson-Boltzmann surface area (MMPBSA) analysis on both inhibitors and found that only the BAP1-FDA755 formed a stable complex and the FDA755 ligand remained its position inside the active site of the BAP1 with a total binding energy of (-51.77 ± 3.49 kcal/mol). We speculate that the presence of methyl group in FDA755 play an important role in stabilizing the BAP1-FDA755 complex.Communicated by Ramaswamy H. Sarma.
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