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Article ; Online: Identification of Natural Compounds of the Apple as Inhibitors against Cholinesterase for the Treatment of Alzheimer's Disease: An In Silico Molecular Docking Simulation and ADMET Study.

Jamal, Qazi Mohammad Sajid / Khan, Mohammad Imran / Alharbi, Ali H / Ahmad, Varish / Yadav, Brijesh Singh

2023 Volume 15, Issue 7

Abstract: Alzheimer's disease (AD), the most common type of dementia in older people, causes neurological problems associated with memory and thinking. The key enzymes involved in Alzheimer's disease pathways are acetylcholinesterase (AChE) and ... ...

Abstract	Alzheimer's disease (AD), the most common type of dementia in older people, causes neurological problems associated with memory and thinking. The key enzymes involved in Alzheimer's disease pathways are acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). Because of this, there is a lot of interest in finding new AChE inhibitors. Among compounds that are not alkaloids, flavonoids have stood out as good candidates. The apple fruit,
MeSH term(s)	Humans ; Aged ; Butyrylcholinesterase/metabolism ; Acetylcholinesterase/metabolism ; Molecular Docking Simulation ; Malus ; Alzheimer Disease/drug therapy ; Alzheimer Disease/metabolism ; Cholinesterase Inhibitors/pharmacology ; Cholinesterase Inhibitors/chemistry ; Structure-Activity Relationship
Chemical Substances	Butyrylcholinesterase (EC 3.1.1.8) ; Acetylcholinesterase (EC 3.1.1.7) ; Cholinesterase Inhibitors
Language	English
Publishing date	2023-03-24
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2518386-2
ISSN	2072-6643 ; 2072-6643
ISSN (online)	2072-6643
ISSN	2072-6643
DOI	10.3390/nu15071579
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Article ; Online: Molecular docking and dynamics studies of cigarette smoke carcinogens interacting with acetylcholinesterase and butyrylcholinesterase enzymes of the central nervous system

Jamal, Qazi Mohammad Sajid / Alharbi, Ali H

Environ Sci Pollut Res. 2022 Sept., v. 29, no. 41 p.61972-61992

2022

Abstract: The free radicals produced by cigarette smoking are responsible for tissue damage, heart and lung diseases, and carcinogenesis. The effect of tobacco on the central nervous system (CNS) has received increased attention nowadays in research. Therefore, to ...

Abstract	The free radicals produced by cigarette smoking are responsible for tissue damage, heart and lung diseases, and carcinogenesis. The effect of tobacco on the central nervous system (CNS) has received increased attention nowadays in research. Therefore, to explore the molecular interaction of cigarette smoke carcinogens (CSC) 4-(methylnitrosamine)-1-(3-pyridyl)-1-butanol (NNAL), 4-(methylnitrosamine)-1-(3-pyridyl)-1-butanone (NNK), and N′-nitrosonornicotine (NNN) with well-known targets of CNS-related disorders, acetylcholinesterase (AChE), and butyrylcholinesterase (BuChE) enzymes, a cascade of the computational study was conducted including molecular docking and molecular dynamics simulations (MDS). The investigated results of NNAL+AChEcₒₘₚₗₑₓ, NNK+AChEcₒₘₚₗₑₓ, and NNK+BuChEcₒₘₚₗₑₓ based on intermolecular energies (∆G) were found to −8.57 kcal/mol, −8.21 kcal/mol, and −8.08 kcal/mol, respectively. MDS deviation and fluctuation plots of the NNAL and NNK interaction with AChE and BuChE have shown significant results. Further, Molecular Mechanics Poisson-Boltzmann Surface Area (MM‐PBSA) results shown the best total binding energy (ᴮⁱⁿᵈⁱⁿᵍ∆G) −87.381 (+/−13.119) kJ/mol during NNK interaction with AChE. Our study suggests that CSC is well capable of altering the normal biomolecular mechanism of CNS; thus, obtained data could be useful to design extensive wet laboratory experimentation to know the effects of CSC on human CNS.
Keywords	acetylcholinesterase ; carcinogenesis ; central nervous system ; cholinesterase ; cigarettes ; energy ; heart ; humans ; laboratory experimentation ; lungs ; mechanics ; molecular dynamics ; smoke ; surface area
Language	English
Dates of publication	2022-09
Size	p. 61972-61992.
Publishing place	Springer Berlin Heidelberg
Document type	Article ; Online
ZDB-ID	1178791-0
ISSN	1614-7499 ; 0944-1344
ISSN (online)	1614-7499
ISSN	0944-1344
DOI	10.1007/s11356-021-15269-4
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Article: Novel Indole-Tethered Chromene Derivatives: Synthesis, Cytotoxic Properties, and Key Computational Insights.

Malik, M Shaheer / Ather, Hissana / Asif Ansari, Shaik Mohammad / Siddiqua, Ayesha / Jamal, Qazi Mohammad Sajid / Alharbi, Ali H / Al-Rooqi, Munirah M / Jassas, Rabab S / Hussein, Essam M / Moussa, Ziad / Obaid, Rami J / Ahmed, Saleh A

Pharmaceuticals (Basel, Switzerland)

2023 Volume 16, Issue 3

Abstract: Indole-tethered chromene derivatives were synthesised in a one-pot multicomponent reaction ... ...

Abstract	Indole-tethered chromene derivatives were synthesised in a one-pot multicomponent reaction using
Language	English
Publishing date	2023-02-22
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2193542-7
ISSN	1424-8247
ISSN	1424-8247
DOI	10.3390/ph16030333
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Article ; Online: Molecular docking and dynamics studies of cigarette smoke carcinogens interacting with acetylcholinesterase and butyrylcholinesterase enzymes of the central nervous system.

Jamal, Qazi Mohammad Sajid / Alharbi, Ali H

Environmental science and pollution research international

2021 Volume 29, Issue 41, Page(s) 61972–61992

Abstract	The free radicals produced by cigarette smoking are responsible for tissue damage, heart and lung diseases, and carcinogenesis. The effect of tobacco on the central nervous system (CNS) has received increased attention nowadays in research. Therefore, to explore the molecular interaction of cigarette smoke carcinogens (CSC) 4-(methylnitrosamine)-1-(3-pyridyl)-1-butanol (NNAL), 4-(methylnitrosamine)-1-(3-pyridyl)-1-butanone (NNK), and N'-nitrosonornicotine (NNN) with well-known targets of CNS-related disorders, acetylcholinesterase (AChE), and butyrylcholinesterase (BuChE) enzymes, a cascade of the computational study was conducted including molecular docking and molecular dynamics simulations (MDS). The investigated results of NNAL+AChE
MeSH term(s)	Acetylcholinesterase ; Butyrylcholinesterase ; Carcinogens/metabolism ; Central Nervous System/metabolism ; Cigarette Smoking ; Humans ; Molecular Docking Simulation ; Nitrosamines/chemistry ; Nicotiana/metabolism
Chemical Substances	Carcinogens ; Nitrosamines ; Acetylcholinesterase (EC 3.1.1.7) ; Butyrylcholinesterase (EC 3.1.1.8)
Language	English
Publishing date	2021-08-11
Publishing country	Germany
Document type	Journal Article
ZDB-ID	1178791-0
ISSN	1614-7499 ; 0944-1344
ISSN (online)	1614-7499
ISSN	0944-1344
DOI	10.1007/s11356-021-15269-4
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Article ; Online: Identification of doxorubicin as a potential therapeutic against SARS-CoV-2 (COVID-19) protease: a molecular docking and dynamics simulation studies.

Sajid Jamal, Qazi Mohammad / Alharbi, Ali H / Ahmad, Varish

Journal of biomolecular structure & dynamics

2021 Volume 40, Issue 17, Page(s) 7960–7974

Abstract: After one year, the COVID-19 pandemic caused by SARS-CoV-2 is still the largest concern for the scientific community. Of the many recognized drug targets of SARS-CoV-2, the main protease is one of the most important target due to its function in viral ... ...

Abstract	After one year, the COVID-19 pandemic caused by SARS-CoV-2 is still the largest concern for the scientific community. Of the many recognized drug targets of SARS-CoV-2, the main protease is one of the most important target due to its function in viral replication. We conducted an in silico study with repurposing drugs of antibiotics class against virus protease and peptidase using AutoDock tool. The following significant binding energy interaction was observed with protease (PDB: 6LU7) like piperacillin -7.25; tobramycin -9.20 and doxorubicin (Doxo) -10.04 kcal/mol and with peptidase (PDB: 2GTB) piperacillin -7.08; tobramycin -8.54 and Doxo -9.89 kcal/mol. Furthermore, the interaction and stability behavior of the Doxo-protease and Doxo-peptidase complexes were analyzed for a 100-nanosecond (ns) time. Calculated RMSD values observed using molecular dynamics simulation (MDS) were found to be 0.15-0.25 nm, RMSF calculation per residues showed a value near 0.2 nm and
MeSH term(s)	Amino Acids ; Anti-Bacterial Agents ; Doxorubicin/pharmacology ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Pandemics ; Peptide Hydrolases/metabolism ; Piperacillin ; Protease Inhibitors/chemistry ; SARS-CoV-2 ; Tobramycin ; Viral Nonstructural Proteins/chemistry ; Viral Proteases ; COVID-19 Drug Treatment
Chemical Substances	Amino Acids ; Anti-Bacterial Agents ; Protease Inhibitors ; Viral Nonstructural Proteins ; Doxorubicin (80168379AG) ; Peptide Hydrolases (EC 3.4.-) ; Viral Proteases (EC 3.4.-) ; Tobramycin (VZ8RRZ51VK) ; Piperacillin (X00B0D5O0E)
Language	English
Publishing date	2021-04-07
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2021.1905551
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Article ; Online: Applying a Computer-based Warfarin Management System at a Large Tertiary Cardiovascular Center in Iran.

Barati, Somayyeh / Mohammadpour, Mohammad Mehdi / Sadrameli, Mohammad Ali / Hosseini, Saeed / Maleki, Majid / Golpira, Reza / Bakhshandeh, Hooman / Kyavar, Majid / Moosavi, Jamal / Mohebbi, Bahram / Talasaz, Azita H / Barco, Stefano / Klok, Frederikus A / Sadeghipour, Parham

Critical pathways in cardiology

2024

Abstract: Background: Regarding adjustments to warfarin dosage, numerous studies have shown that computerized methods are superior to those based on personal experience.: Objectives: To report the efficacy of a computer-based warfarin management system (WMS) ... ...

Abstract	Background: Regarding adjustments to warfarin dosage, numerous studies have shown that computerized methods are superior to those based on personal experience. Objectives: To report the efficacy of a computer-based warfarin management system (WMS) in the Iranian population. Methods: By utilizing the existing dosing algorithms and obtaining expert opinions, we developed a computer-based WMS at a large tertiary cardiovascular center. The time in therapeutic range (TTR) and the number of international normalized ratio (INR) tests of clinic patients were compared before and after the implementation of WMS. Results: Overall, 803 patients with 5407 INR tests were included in the before phase and 679 patients with 4189 INR tests in the after phase. The mean TTR was 57.3% before and 59% after WMS implementation (mean difference, 1.64, 95% CI: -1.12 to 4.40). In the before phase, the mean number of INR tests was 6.7, which dropped to 6.1 tests in the after phase (mean difference, -0.61, 95% CI: -0.97 to -0.24). Only 54.5% of the warfarin dosing prescriptions were consistent with the dosing recommendations of the WMS, and adherence to the WMS was poorest in the highest INR target range. Conclusions: For the first time in Iran, we demonstrated that a computerized system was as effective as a traditional experience-based method to monitor INR in VKA-anticoagulated patients. Furthermore, it could reduce both the number of INR tests and that of visits.
Language	English
Publishing date	2024-03-27
Publishing country	United States
Document type	Journal Article
ZDB-ID	2079676-6
ISSN	1535-2811 ; 1535-282X
ISSN (online)	1535-2811
ISSN	1535-282X
DOI	10.1097/HPC.0000000000000357
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Article: Therapeutic development by repurposing drugs targeting SARS-CoV-2 spike protein interactions by simulation studies.

Jamal, Qazi Mohammad Sajid / Ahmad, Varish / Alharbi, Ali H / Ansari, Mohammad Azam / Alzohairy, Mohammad A / Almatroudi, Ahmad / Alghamdi, Saad / Alomary, Mohammad N / AlYahya, Sami / Shesha, Nashwa Talaat / Rehman, Suriya

Saudi journal of biological sciences

2021 Volume 28, Issue 8, Page(s) 4560–4568

Abstract: The human-to-human transmitted respiratory illness in COVID-19 affected by the pathogenic Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2), which appeared in the last of December 2019 in Wuhan, China, and rapidly spread in many countries. ... ...

Abstract	The human-to-human transmitted respiratory illness in COVID-19 affected by the pathogenic Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2), which appeared in the last of December 2019 in Wuhan, China, and rapidly spread in many countries. Thereon, based on the urgent need for therapeutic molecules, we conducted
Language	English
Publishing date	2021-04-28
Publishing country	Saudi Arabia
Document type	Journal Article
ZDB-ID	2515206-3
ISSN	2213-7106 ; 1319-562X
ISSN (online)	2213-7106
ISSN	1319-562X
DOI	10.1016/j.sjbs.2021.04.057
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Article: Knowledge of Complications of Diabetes Mellitus Among Patients Visiting the Diabetes Clinics: A Cross-Sectional Study in the Qassim Region.

Alrasheedi, Ahmad A / Alqesair, Muath H / Aljurbua, Hailah F / Alfanoud, Ghaida A / Almakrami, Mohammed H / J Mohammad, Jamal E

Cureus

2023 Volume 15, Issue 12, Page(s) e49896

Abstract: Background and objectives Diabetes mellitus (DM) is a chronic complex metabolic disease characterized mainly by hyperglycemia. It appears to be a global epidemic and an increasingly major non-communicable disease, posing a threat to both affluent and ... ...

Abstract	Background and objectives Diabetes mellitus (DM) is a chronic complex metabolic disease characterized mainly by hyperglycemia. It appears to be a global epidemic and an increasingly major non-communicable disease, posing a threat to both affluent and nonaffluent societies. Diabetes dramatically increases the risk of developing stroke, chronic kidney disease, and coronary artery disease. These complications include chronic kidney disease, retinopathy, coronary artery disease, stroke, and diabetic foot ulcers. Compared to people without diabetes, adults with diabetes have a two to four times greater risk of dying from heart disease and stroke. This study aimed to assess the knowledge and attitude regarding complications among patients with diabetes visiting the Diabetes Clinics at King Fahad Specialist Hospital (KFSH) in the Qassim Region, Saudi Arabia. Methodology A cross-sectional study was conducted in which patients with DM who visited the Diabetic Clinics at KFSH from February 2023 to July 2023 were recruited using a nonprobability sampling technique. A validated questionnaire from previous research was used to collect data on the sociodemographic features of the participants and their knowledge regarding diabetic complications. Data were described using mean with standard deviation for continuous variables and proportion for categorical variables. Results A total of 368 patients were recruited. The majority of the respondents (144, 39.1%) had been living with diabetes for over 10 years, followed by 23.1% (85) of those with less than one year. Exactly 239 (64.9%) reported having a family history of diabetes. About 75% (276) of participants knew about diabetic complications, and 247 (67.1%) reported that their doctor had addressed them about diabetes complications. Among the sources of diabetes complication information, diabetologists were reported by 131 (35.6%) of the respondents, followed by 81 (22.0%) through social media, 65 (17.7%) from relatives, and 39 (10.6%) from family medicine doctors. On the other hand, the findings reveal that the different age groups have different levels of knowledge of hyperglycemia and hypoglycemia as diabetic complications (
Language	English
Publishing date	2023-12-04
Publishing country	United States
Document type	Journal Article
ZDB-ID	2747273-5
ISSN	2168-8184
ISSN	2168-8184
DOI	10.7759/cureus.49896
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Article: Spatial distribution and hydrogeochemical evaluations of groundwater and its suitability for drinking and irrigation purposes in kaligonj upazila of satkhira district of Bangladesh.

Islam Molla Jamal, A H M Shofiul / Jhumur, Nisat Taslum / Ali Shaikh, Md Aftab / Moniruzzaman, Mohammad / Uddin, Md Ripaj / Bakar Siddique, Md Abu / Al-Mansur, Muhammad Abdullah / Akbor, Md Ahedul / Tajnin, Jahan / Ahmed, Sharmin / Mahmud, Rashed

Heliyon

2024 Volume 10, Issue 7, Page(s) e27857

Abstract: Groundwater is a significant water resource for drinking and irrigation in Satkhira district, Bangladesh. The depletion of groundwater resources and deterioration in its quality are the results of the confluence of factors such as industrialization, ... ...

Abstract	Groundwater is a significant water resource for drinking and irrigation in Satkhira district, Bangladesh. The depletion of groundwater resources and deterioration in its quality are the results of the confluence of factors such as industrialization, intensive irrigation, and rapid population growth. For this reason, this study focused on the evaluation of tubewell water of six unions of Kaligonj upazila in Satkhira district, which is situated in the coastal southwest part of Bangladesh. Major and trace elemental concentrations were assimilated into positive matrix factorization (PMF) to identify potential sources and their respective contributions. Principal component analysis (PCA) revealed that groundwater salinization and manmade activities were the primary causes of heavy metals in the coastal groundwater. Its average pH value was found to be 7.5, while Dissolved oxygen, Total dissolved solids, salinity, and conductivity, with values ranging from 1.18 to 7.38 mg/L, 0.5-4.88 g/L, 0.4-5%, and 0.95 to 8.56 mS/cm, respectively. The total hardness average value was 561.7 mg/L, classified into the very hard water categories, which is why 90% of the tubewell water samples were unfit for household purposes. All samples had an excessive level of arsenic present. The iron concentration of fifteen (15) samples crossed the standard limit according to WHO 2011 value. Around 63% of the samples were of the Na
Language	English
Publishing date	2024-03-23
Publishing country	England
Document type	Journal Article
ZDB-ID	2835763-2
ISSN	2405-8440
ISSN	2405-8440
DOI	10.1016/j.heliyon.2024.e27857
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Article ; Online: Effect of coronavirus disease 2019 (COVID-19) pandemic on catheterization laboratory activity in Azadi Heart Center, Duhok, Iraq

Neshwan Albarwari / Mousa H Ahmed / Kamal A M Maerozy / Jamal B Mohammad

Medical Journal of Babylon, Vol 19, Iss 1, Pp 21-

2022 Volume 25

Abstract: Background: Coronavirus disease 2019 (COVID-19) has a remarkable impact on healthcare systems globally, and it has challenged patients, healthcare personnel, healthcare systems, and the general population under serious threats. Aim: The aim was to ... ...

Abstract	Background: Coronavirus disease 2019 (COVID-19) has a remarkable impact on healthcare systems globally, and it has challenged patients, healthcare personnel, healthcare systems, and the general population under serious threats. Aim: The aim was to determine the effect of the COVID-19 pandemic on catheterization laboratory activity in Azadi Heart Center, Duhok, Iraq. Materials and Methods: All data of consecutive patients visiting Azadi Heart Center for Cardiac Intervention (coronary angiography, congenital intervention, and cardiac device implantation) in two calendar years period (2019 and 2020) were collected, compared, and studied to explore the effect of the pandemic on catheterization laboratories activity during the peak of the pandemic in our region. Results: A significant decrease in all cardiac procedures and interventions was detected except for emergency percutaneous coronary intervention, and the total number of procedures performed between January 1 and December 31, 2020 reduced by one-third as compared with the same period in 2019. Conclusion: During the peak of disease, the COVID-19 pandemic had reduced all catheterization laboratories activity by one-third except for emergency percutaneous coronary intervention.
Keywords	catheterization laboratories activity ; covid-19 pandemic ; interventional cardiology ; Medicine ; R
Subject code	610
Language	English
Publishing date	2022-01-01T00:00:00Z
Publisher	Wolters Kluwer Medknow Publications
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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