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Structure-based discovery of *** phytochemicals as potential inhibitors against Monkeypox(mpox)viral protein

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Journal of Biosafety and Biosecurity 2024年第3期6卷 157-169页

作者： Ranjan K.Mohapatra Ahmed Mahal Pranab K.Mohapatra Ashish K.Sarangi Snehasish Mishra Meshari A.Alsuwat Nada N.Alshehri Sozan M.Abdelkhalig Mohammed Garout Mohammed Aljeldah Ahmad A.Alshehri Ahmed Saif Mohammed Abdulrahman Alshahrani ali S.Alqahtani Yahya A.Almutawif Hamza M.A.Eid Faisal M Albaqami Mohnad Abdalla ali a.rabaan Department of Chemistry Government College of EngineeringKeonjhar 758002OdishaIndia Department of Medical Biochemical Analysis College of Health TechnologyCihan University–ErbilErbilKurdistan RegionIraq Department of Chemistry CV Raman Global UniversityBhubaneswarOdishaIndia Department of Chemistry School of Applied SciencesCenturion University of Technology and ManagementBalangirOdishaIndia School of Biotechnology Campus-11KIIT Deemed-to-be-UniversityBhubaneswar 751024OdishaIndia Clinical Laboratory Sciences Department College of Applied Medical SciencesTaif UniversityAl-Taif 21974Saudi Arabia Internal Medicine Department King Khalid University Medical CityCollege of MedicineAbha 61481Saudi Arabia Department of Basic Medical Sciences College of MedicineAlMaarefa UniversityRiyadhSaudi Arabia Department of Community Medicine and Health Care for Pilgrims Faculty of MedicineUmm Al-Qura UniversityMakkah 21955Saudi Arabia Department of Clinical Laboratory Sciences College of Applied Medical SciencesUniversity of Hafr Al BatinHafr Al Batin 39831Saudi Arabia Department of Clinical Laboratory Sciences Faculty of Applied Medical SciencesNajran UniversityNajran 61441Saudi Arabia Department of Medical Laboratory Sciences Faculty of Applied Medical SciencesKing Khalid UniversityAbha 61481Saudi Arabia mDepartment of Medical Laboratories Technology College of Applied Medical SciencesTaibah UniversityMadinah 41411Saudi Arabia Biology Department College of ScienceIslamic University of MadinahMadinah 42351Saudi Arabia Pediatric Research Institute Children’s Hospital Affiliated to Shandong UniversityJinanShandong 250022China Molecular Diagnostic Laboratory Johns Hopkins Aramco HealthcareDhahran 31311Saudi Arabia College of Medicine Alfaisal UniversityRiyadh 11533Saudi Arabia Department of Public Health and Nutrition The University of HaripurHaripur 22610Pakistan

Outbreaks of Monkeypox(mpox)in over 100 non-endemic countries in 2022 represented a serious global health *** a neglected disease,mpox has become a global public health issue.A42R profilinlike protein from mpox(PDB ID:4QWO)represents a potential new lead for drug development and may interact with various synthetic and natural *** this report,the interaction of A42R profilinlike protein with six phytochemicals found in the medicinal plant Ficus religiosa(abundant in India)was *** on the predicted and compared protein–ligand binding energies,biological properties,IC_(50) values and toxicity,two compounds,kaempferol(C-1)and piperine(C-4),were *** characteristics and quantitative structure–activity relationship(QSAR)of these two compounds were determined,and molecular dynamics(MD)simulations were *** silico examination of the kaempferol(C-1)and piperine(C-4)interactions with A42R profilin-like protein gave best-pose ligandbinding energies of–6.98 and–5.57 kcal/mol,*** predicted IC_(50) of C-1 was 7.63 lM and 82 lM for *** data indicated that kaempferol and piperine are non-mutagenic,and the QSAR data revealed that piperlongumine(5.92)and piperine(5.25)had higher log P values than the other compounds *** simulations of A42R profilin-like protein in complex with C-1 and C-4 were performed to examine the stability of the ligand–protein ***/C and C-4 showed the highest affinity and activities,they may be suitable lead candidates for developing mpox therapeutic *** study should facilitate discovering and synthesizing innovative therapeutics to address other infectious diseases.

关键词： Monkeypox Mpox Phytochemical Molecular docking MD simulation ADMET QSAR

Prevalence of Depression in Elderly People Living With HIV:A Systematic Review and Meta-analysis

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Infectious Microbes & Diseases 2023年第4期5卷 167-171页

作者： Gasmelseed Y.Ahmed Chandni Saha Eman M.Almusalami ali a.rabaan Saad Alhumaid Abdelraheem A.ali AbdAllah A.Basheer Yousra Babikir Ziyad Fahad Aljofan Abbas Al Mutair Columbia University Hospital New YorkNew YorkUSA Research Center Almoosa Specialist HospitalAlhasaSaudi Arabia Molecular Diagnostic Laboratory Johns Hopkins Aramco HealthcareAlhasaSaudi Arabia Ministry of Health AlhasaSaudi Arabia Faculty of Medicine and Health Sciences Managil University for Sciences and TechnologyAl ManagilSudan Montclair University MontclairNew JerseyUSA College of Medicine King Saud UniversityRiyadhSaudi Arabia School of Nursing University of WollongongWollongongNew South WalesAustralia Medical Surgical Nursing Department Princess Nourah Bint Abdulrhamn UniversityRiyadhSaudi Arabia Nursing Department AlmoosaCollege of Health SciencesAl-MubarrazSaudi Arabia Nursing Department Prince Sultan Military CollegeDhahranSaudi Arabia

We conducted a systematic review andmeta-analysis to determine the prevalence of depression among elderly people living with *** searched electronic databases and included 12 observational studies that reported on depression among people who were 50 years of age or older and had *** studies were mostly hospital-based and fromWestern and African *** included a total of 5868 older peoplewith HIV,ofwhom 1667 had *** prevalence of depression was 28%with heterogeneity of 95.2%.Prevalence ranged from 14.5%in the Netherlands to 42.4%in South *** therewas asymmetry in the funnel plot,the Egger’s test showed no significant publication *** meta-analysis found a high burden of depression among older people with *** health services addressing psychosocial needs and interventions to prevent and treat depression are needed,especially in community *** providers and policymakers should address the prevalence of depression in such communities.

关键词： AIDS aging with HIV depression psychosocial needs

Molecular aspects of MERS-CoV

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Frontiers of Medicine 2017年第3期11卷 365-377页

作者： ali A. rabaan ali M. Bazzi Shamsah H. Al-Ahmed Jaffar A. Al-Tawfiq Molecular Diagnostic Laboratory Johns Hopkins Aramco HeaIthcare Dhahran 31311 Saudi Arabia Microbiology Laboratory JohnsHopkins Aramco Healthcare Dhahran 3131i Saudi Arabia Specialty Paediatric Medicine Qatif CentralHospitaL Qatif 32654 Saudi Arabia Specialty Internal Medicine Johns Hopkins Aramco Healthcare Dhahran 31311 Saudi Arabia Indiana University School of Medicine Indianapolis IN 46202 USA

Middle East respiratory syndrome coronavirus （MERS-CoV） is a betacoronavirus which can cause acute respiratory distress in humans and is associated with a relatively high mortality rate. Since it was first identified in a patient who died in a Jeddah hospital in 2012, the World Health Organization has been notified of 1735 laboratory-confirmed cases from 27 countries, including 628 deaths. Most cases have occurred in Saudi Arabia. MERS-CoV ancestors may be found in Old World bats of the Vespertilionidae family. After a proposed bat to camel switching event, transmission of MERS-CoV to humans is likely to have been the result of multiple zoonotic transfers from dromedary camels. Human-to-human transmission appears to require close contact with infected persons, with outbreaks mainly occurring in hospital environments. Outbreaks have been associated with inadequate infection prevention and control implementation, resulting in recommendations on basic and more advanced infection prevention and control measures by the World Health Organization, and issuing of government guidelines based on these recommendations in affected countries including Saudi Arabia. Evolutionary changes in the virus, particularly in the viral spike protein which mediates virus-host cell contact may potentially increase transmission of this virus. Efforts are on-going to identify specific evidence-based therapies or vaccines. The broad-spectrum antiviral nitazoxanide has been shown to have in vitro activity against MERS-CoV. Synthetic peptides and candidate vaccines based on regions of the spike protein have shown promise in rodent and non-human primate models. GLS-5300, a prophylactic DNA-plasmid vaccine encoding S protein, is the first MERS-CoV vaccine to be tested in humans, while monoclonal antibody, m336 has given promising results in animal models and has potential for use in outbreak situations.

关键词： MERS-CoV Saudi Arabia spike protein transmission evolution vaccine

New-onset diabetes in COVID-19 and clinical outcomes: A systematic review and meta-analysis

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World Journal of Virology 2021年第5期10卷 275-287页

作者： Dhan Bahadur Shrestha Pravash Budhathoki Sumit Raut Sugat Adhikari Prinska Ghimire Sabin Thapaliya ali a.rabaan Bibodh Jung Karki Department of Internal Medicine Mount Sinai HospitalChicagoIL 60608United States Department of Internal Medicine BronxCare Health SystemBronxNY 10457United States Department of Emergency Medicine Kathmandu Medical CollegeKathmandu 44600Nepal Department of Internal Medicine Nishtar Medical UniversityMultan 59330Pakistan Department of Internal Medicine Tribhuvan UniversityKathmandu 44600Nepal Department of Internal Medicine Tribhuvan University Teaching HospitalKathmandu 44600Nepal Molecular Diagnostic Laboratory Johns Hopkins Aramco HealthcareDhahran 34465Saudi Arabia Department of Public Health&Nutrition The University of HaripurHaripur 22620Pakistan Division of Infectious Diseases University of LouisvilleLouisvilleKY 40292United States

BACKGROUND Diabetes mellitus(DM)is associated with adverse clinical outcomes and high mortality in patients with coronavirus disease 2019(COVID-19).The relationship between diabetes and COVID-19 is known to be *** To analyze the rate of new-onset diabetes in COVID-19 patients and compare the clinical outcomes of new-onset diabetes,pre-existing diabetes,hyperglycemic,and non-diabetes among COVID-19 *** We used the Meta-analysis of Observational Studies in Epidemiology statement for the present *** databases were searched for all peerreviewed articles published until November 6,*** were screened using Covidence and data *** analysis was done using comprehensive *** the 128 studies detected after thorough database searching,seven were included in the quantitative *** proportion was reported with 95%confidence interval(CI)and heterogeneity was assessed using *** Analysis showed that 19.70%(CI:10.93-32.91)of COVID-19 patients had associated DM,and 25.23%(CI:19.07-32.58)had associated *** overall mortality rate was 15.36%(CI:12.57-18.68)of all COVID-19 cases,irrespective of their DM *** mortality rate was 9.26%among non-diabetic patients,10.59%among patients with COVID-19 associated hyperglycemia,16.03%among known DM patients,and 24.96%among COVID-19 associated DM *** overall occurrence of adverse events was 20.52%(CI:14.21-28.70)among COVID-19 patients in the included studies,15.29%among non-diabetic patients,20.41%among patients with COVID-19 associated hyperglycemia,20.69%among known DM patients,and 45.85%among new-onset *** showed an increasing rate of mortality among new hyperglycemic patients,known diabetics,and new-onset DM patients in comparison to those without *** A significantly higher rate of new onset DM and hyperglycemia was *** mortality rates and adverse events were seen in patients with

关键词： Acute respiratory distress syndrome COVID-19 Diabetes mellitus Hyperglycemia Mortality