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Fulltext Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: A comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking

Hossain MI, Asha AT, Hossain MA, Mahmud S, Chowdhury K, Mohiuddin RB, et al.

Heliyon, 2024 Jan 15;10(1):e23183.
PMID: 38163140 DOI: 10.1016/j.heliyon.2023.e23183

AIM AND OBJECTIVE: Due to the a lot of unexplored proteins in HIV-1, this research aimed to explore the functional roles of a hypothetical protein (AAB33144.1) that might play a key role in HIV-1 pathogenicity.
METHODS: The homologous protein was identified along with building and validating the 3D structure by searching several bioinformatics tools.
RESULTS: Retroviral aspartyl protease and retropepsin like functional domains and motifs, folding pattern (cupredoxins), and subcellular localization in cytoplasmic membrane were determined as biological activity. Besides, the functional annotation revealed that the chosen hypothetical protein possessed protease-like activity. To validate our generated protein 3D structure, molecular docking was performed with five compounds where nelfinavir showed (-8.2 kcal/mol) best binding affinity against HXB2 viral protease (PDB ID: 7SJX) and main protease (PDB ID: 4EYR) protein.
CONCLUSIONS: This study suggests that the annotated hypothetical protein related to protease action, which may be useful in viral genetics and drug discovery.
Advancement in total hip implant: a comprehensive review of mechanics and performance parameters across diverse novelties

Soliman MM, Islam MT, Chowdhury MEH, Alqahtani A, Musharavati F, Alam T, et al.

J Mater Chem B, 2023 Nov 15;11(44):10507-10537.
PMID: 37873807 DOI: 10.1039/d3tb01469j

The UK's National Joint Registry (NJR) and the American Joint Replacement Registry (AJRR) of 2022 revealed that total hip replacement (THR) is the most common orthopaedic joint procedure. The NJR also noted that 10-20% of hip implants require revision within 1 to 10 years. Most of these revisions are a result of aseptic loosening, dislocation, implant wear, implant fracture, and joint incompatibility, which are all caused by implant geometry disparity. The primary purpose of this review article is to analyze and evaluate the mechanics and performance factors of advancement in hip implants with novel geometries. The existing hip implants can be categorized based on two parts: the hip stem and the joint of the implant. Insufficient stress distribution from implants to the femur can cause stress shielding, bone loss, excessive micromotion, and ultimately, implant aseptic loosening due to inflammation. Researchers are designing hip implants with a porous lattice and functionally graded material (FGM) stems, femur resurfacing, short-stem, and collared stems, all aimed at achieving uniform stress distribution and promoting adequate bone remodeling. Designing hip implants with a porous lattice FGM structure requires maintaining stiffness, strength, isotropy, and bone development potential. Mechanical stability is still an issue with hip implants, femur resurfacing, collared stems, and short stems. Hip implants are being developed with a variety of joint geometries to decrease wear, improve an angular range of motion, and strengthen mechanical stability at the joint interface. Dual mobility and reverse femoral head-liner hip implants reduce the hip joint's dislocation limits. In addition, researchers reveal that femoral headliner joints with unidirectional motion have a lower wear rate than traditional ball-and-socket joints. Based on research findings and gaps, a hypothesis is formulated by the authors proposing a hip implant with a collared stem and porous lattice FGM structure to address stress shielding and micromotion issues. A hypothesis is also formulated by the authors suggesting that the utilization of a spiral or gear-shaped thread with a matched contact point at the tapered joint of a hip implant could be a viable option for reducing wear and enhancing stability. The literature analysis underscores substantial research opportunities in developing a hip implant joint that addresses both dislocation and increased wear rates. Finally, this review explores potential solutions to existing obstacles in developing a better hip implant system.
Fulltext Phytochemicals from Leucas zeylanica Targeting Main Protease of SARS-CoV-2: Chemical Profiles, Molecular Docking, and Molecular Dynamics Simulations

Dutta M, Tareq AM, Rakib A, Mahmud S, Sami SA, Mallick J, et al.

Biology (Basel), 2021 Aug 17;10(8).
PMID: 34440024 DOI: 10.3390/biology10080789

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a contemporary coronavirus, has impacted global economic activity and has a high transmission rate. As a result of the virus's severe medical effects, developing effective vaccinations is vital. Plant-derived metabolites have been discovered as potential SARS-CoV-2 inhibitors. The SARS-CoV-2 main protease (Mpro) is a target for therapeutic research because of its highly conserved protein sequence. Gas chromatography-mass spectrometry (GC-MS) and molecular docking were used to screen 34 compounds identified from Leucas zeylanica for potential inhibitory activity against the SARS-CoV-2 Mpro. In addition, prime molecular mechanics-generalized Born surface area (MM-GBSA) was used to screen the compound dataset using a molecular dynamics simulation. From molecular docking analysis, 26 compounds were capable of interaction with the SARS-CoV-2 Mpro, while three compounds, namely 11-oxa-dispiro[4.0.4.1]undecan-1-ol (-5.755 kcal/mol), azetidin-2-one 3,3-dimethyl-4-(1-aminoethyl) (-5.39 kcal/mol), and lorazepam, 2TMS derivative (-5.246 kcal/mol), exhibited the highest docking scores. These three ligands were assessed by MM-GBSA, which revealed that they bind with the necessary Mpro amino acids in the catalytic groove to cause protein inhibition, including Ser144, Cys145, and His41. The molecular dynamics simulation confirmed the complex rigidity and stability of the docked ligand-Mpro complexes based on the analysis of mean radical variations, root-mean-square fluctuations, solvent-accessible surface area, radius of gyration, and hydrogen bond formation. The study of the postmolecular dynamics confirmation also confirmed that lorazepam, 11-oxa-dispiro[4.0.4.1]undecan-1-ol, and azetidin-2-one-3, 3-dimethyl-4-(1-aminoethyl) interact with similar Mpro binding pockets. The results of our computerized drug design approach may assist in the fight against SARS-CoV-2.
Fulltext Safety attitudes, burnout and well-being among healthcare workers during the COVID-19 pandemic: an Indo-Pacific regional cross-sectional study

Kanneganti A, Tan BYQ, Nik Ab Rahman NH, Leow AS, Denning M, Goh ET, et al.

Singapore Med J, 2023 Nov;64(11):667-676.
PMID: 35139631 DOI: 10.11622/smedj.2022014

INTRODUCTION: The coronavirus disease 2019 (COVID-19) pandemic has had an unprecedented impact in Asia and has placed significant burden on already stretched healthcare systems. We examined the impact of COVID-19 on the safety attitudes among healthcare workers (HCWs), as well as their associated demographic and occupational factors, and measures of burnout, depression and anxiety.
METHODS: A cross-sectional survey study utilising snowball sampling was performed involving doctors, nurses and allied health professions from 23 hospitals in Singapore, Malaysia, India and Indonesia between 29 May 2020 and 13 July 2020. This survey collated demographic data and workplace conditions and included three validated questionnaires: the Safety Attitudes Questionnaire (SAQ), Oldenburg Burnout Inventory and Hospital Anxiety and Depression Scale. We performed multivariate mixed-model regression to assess independent associations with the SAQ total percentage agree rate (PAR).
RESULTS: We obtained 3,163 responses. The SAQ total PARs were found to be 35.7%, 15.0%, 51.0% and 3.3% among the respondents from Singapore, Malaysia, India and Indonesia, respectively. Burnout scores were highest among respondents from Indonesia and lowest among respondents from India (70.9%-85.4% vs. 56.3%-63.6%, respectively). Multivariate analyses revealed that meeting burnout and depression thresholds and shifts lasting ≥12 h were significantly associated with lower SAQ total PAR.
CONCLUSION: Addressing the factors contributing to high burnout and depression and placing strict limits on work hours per shift may contribute significantly towards improving safety culture among HCWs and should remain priorities during the pandemic.