Panoramic Review on Progress and Development of Molecular Docking
Issue:
Volume 7, Issue 1, June 2023
Pages:
1-4
Received:
7 November 2022
Accepted:
28 November 2022
Published:
15 March 2023
Abstract: In structural molecular biology and computer-assisted drug creation, molecular docking is a crucial tool. Predicting the prevailing binding mode (s) of a ligand with a protein having a known three-dimensional structure is the aim of ligand-protein docking. Effective docking methods use a scoring system that correctly ranks candidate dockings and efficiently explore high-dimensional spaces. Lead optimization benefits greatly from the use of docking to do virtual screening on huge libraries of compounds, rate the outcomes, and offer structural ideas for how the ligands inhibit the target. It can be difficult to interpret the findings of stochastic search methods, and setting up the input structures for docking is just as crucial as docking itself. In recent years, computer-assisted drug design has relied heavily on the molecular docking technique to estimate the binding affinity and assess the interactive mode since it can significantly increase efficiency and lower research costs. The main concepts, techniques, and frequently utilized molecular docking applications are introduced in this work. Additionally, it contrasts the most popular docking applications and suggests relevant study fields. Finally, a brief summary of recent developments in molecular docking, including the integrated technique and deep learning, is provided. Current docking applications are not precise enough to forecast the binding affinity due to the insufficient molecular structure and the inadequacies of the scoring mechanism.
Abstract: In structural molecular biology and computer-assisted drug creation, molecular docking is a crucial tool. Predicting the prevailing binding mode (s) of a ligand with a protein having a known three-dimensional structure is the aim of ligand-protein docking. Effective docking methods use a scoring system that correctly ranks candidate dockings and ef...
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Headache in Hemangioblastomas: A Histopathology and Structural
Ali Reza Arabestanino,
Arman Ai,
Sina Naghibi Irvani,
Mahdiar Mahmoodi,
Mohammad Matin Chaboki,
Bita Dinarvand
Issue:
Volume 7, Issue 1, June 2023
Pages:
5-12
Received:
13 November 2022
Accepted:
31 January 2023
Published:
6 July 2023
Abstract: Background: To determine the efficacy of treatment of central nervous system (CNS) hemangioblastomas in von Hippel-Lindau disease (VHL), long-term outcomes in patients with hemangioblastoma and VHL variant were accepted. Hemangioblastoma is rare, histological origin. Highly vascularized tumors that can be found throughout the neuraxis but are mainly located in the cerebellum and in the spinal cord. The most common primary tumor of the posterior fossa in adults. Hemangioblastomas may also occur within the spine. Material and Methods: This meta-analysis was performed to evaluate headaches in Hemangioblastoma (HBL) tumors structurally and separately based on randomized controlled trial studies. Electronic databases (PubMed, MEDLINE, Embase, and Cochrane Library) were searched for randomized and controlled trial studies that searched for the results of treatment of brain tumors (Hemangioblastoma type) and headache in Hemangioblastoma (HBL) tumors. Result: This meta-analysis was performed using Review Manager (Rev Man) software (version 5.2) provided by Cochrane Collaboration. The data used were hazard ratios with 95% confidence intervals calculated for time-to-event data extracted from survival curves and local tumor control rate curves. A consecutive series of patients with hemangioblastomas on between 2010 and 2020 by the senior author (A. AN) is Reviewed. Conclusion: Adequate knowledge of the treatment and correct use of microsurgical techniques allows complete resection of these tumors with minimal complications and maximum functional improvement. The result appears to be directly related to the preoperative condition.
Abstract: Background: To determine the efficacy of treatment of central nervous system (CNS) hemangioblastomas in von Hippel-Lindau disease (VHL), long-term outcomes in patients with hemangioblastoma and VHL variant were accepted. Hemangioblastoma is rare, histological origin. Highly vascularized tumors that can be found throughout the neuraxis but are mainl...
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Comparison of Vanco Ready® Vancomycin Injection Premix with Lyophilized Vancomycin Products in a Simulated Compounding & Clinical Setting
Alexander James Sperry,
James Cruikshank,
Huong Hoang,
Kato Nichols,
George Edward MacKinnon III,
Nashaat Zakaria Gerges,
Abhay Singh Chauhan
Issue:
Volume 7, Issue 1, June 2023
Pages:
13-19
Received:
31 May 2023
Accepted:
19 June 2023
Published:
6 July 2023
Abstract: This study aimed to compare Xellia Pharmaceuticals’ Vanco Ready® Vancomycin Injection, a premix, room-temperature stable vancomycin IV formulation, with compounded lyophilized vancomycin in a simulated sterile compounding setting, to assess dispensing time and dosing accuracy. Twelve simulations were performed to compare Vanco Ready® Vancomycin Injection premix, room-temperature formulation to single-dose, immediate-use compounded IV vancomycin and to multi-dose, batch compounded IV vancomycin. The first part of the study involved assessing the total dispensing time (i.e., time Rx order is received to when product is available for administration), which also included the compounding time required for the single-dose and batch-compounded, lyophilized products. The second component of the study involved measuring dosing accuracy, a composite of the diluent volumes needed for reconstitution and the residual drug volumes remaining in the vials, after the prescribed dose was removed. Vanco Ready® Vancomycin Injection premix was statistically better than single-dose, immediate-use compounded product and batch-compounded product for both dispensing time and dosing accuracy (p<0.05). The total dispensing time for Vanco Ready® Vancomycin Injection premix was an average of 1 minute/37 seconds compared to the total dispensing time for the single-dose, immediate-use compounded product, 20 minutes/28 seconds, and the batch-compounded product (8 bags) 28 minutes/7 seconds (average of 3 minutes/17 seconds per bag), which were inclusive of product verification and compounding times. Based on the total dispensing time, there was a statistical difference (p<0.05) between the total dispensing time for Vanco Ready® compared to single-dose, immediate-use compounded product, and compared to the batch compounded product average. The dose accuracy for Vanco Ready® Vancomycin Injection premix was assumed to be 100%, due to the rigorous, quality controls in place for commercially manufactured premix medications. The dosing accuracy of the single-dose, immediate-use compounded product was 91.20% and the dosing accuracy of batch-compounded product was 84.32%. Based on the dosing accuracy, there was a statistical difference (p<0.05) between the overall dose accuracy for Vanco Ready® compared to single-dose, immediate-use compounded product, and compared to the batch compounded product average. Vanco Ready® Vancomycin Injection premix showed a statistical improvement in the total dispensing time and dosing accuracy when compared to single-dose, immediate-use compounded product and batch compounded product. The results of this study indicate that commercially manufactured Vanco Ready® Vancomycin Injection may be a viable alternative over pharmacy compounded, lyophilized vancomycin, for healthcare institutions to consider for non-pregnant patients.
Abstract: This study aimed to compare Xellia Pharmaceuticals’ Vanco Ready® Vancomycin Injection, a premix, room-temperature stable vancomycin IV formulation, with compounded lyophilized vancomycin in a simulated sterile compounding setting, to assess dispensing time and dosing accuracy. Twelve simulations were performed to compare Vanco Ready® Vancomycin Inj...
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