scholarly journals Quantitative structure-cytotoxic activity relationship of phenylthiourea derivatives from ChemBL database on sirtuin-1 receptor by in silico

2019 ◽  
Vol 4 (1) ◽  
pp. 25
Author(s):  
Anindi Lupita Nasyanka
Keyword(s):  
Cytotoxic Activity ◽  
In Silico ◽  
Rational Drug Design ◽  
Sirtuin 1 ◽  
Anticancer Compounds ◽  
A Value ◽  
Rational Drug ◽  
Drug Receptor ◽  
Relationship Of

Rational drug design becomes a necessity amid the development of drugs that are inefficient and time-consuming. Hansch's QSAR helps reduce these shortcomings supported by the role of biocomputation. Some of the roles of biocomputation that can be used include in silico testing and the availability of databases for new drug-receptor and ligand candidates. This study aims to determine the QSAR through the search for the best equations analyzed by ANOVA statistics between cytotoxic activity in silico (Log 1/c) anticancer compounds derived from phenylthiourea stored in the ChemBL database with lipophilic parameters (ALPP and AlogP) , electronic (ACDpKa), and its sterics (PMW). The best equation is obtained Log 1/c = -46,194 - 0,152 PMW- 3,769 ALogP - 1,336 ACDpKa with a value of N = 28; F = 20,866; r = 0,850;  P = 0,000; SE = 5.82160. In the future, this equation can be used to find other new phenylthiourea derivatives that have better cytotoxic activity.

Molecular mechanics approaches for rational drug design: forcefields and solvation models

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Boris D. Bekono ◽  
Alfred N. Sona ◽  
Donatus B. Eni ◽  
Luc C. O. Owono ◽  
Eugène Megnassan ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Molecular Mechanics ◽  
In Silico ◽  
Drug Target ◽  
Energy Equation ◽  
Rational Drug Design ◽  
Rational Drug ◽  
Structures And Properties ◽  
Solvation Models

Abstract The use of molecular mechanics (MM) in understanding the energy and target of a drug, its structures, and properties has increased recently. This is achieved by the formulation of a simple MM energy equation, which represents the sum of the different energy interactions, often referred to as “forcefields” (FFs). The concept of FFs is now widely used as one of the fundamental tools for the in silico prediction of drug-target interactions. To generate more accurate predictions in the in silico drug discovery projects, the solvent effects are often taken into account. This review seeks to present an introductory guide for the reader on the fundamentals of MM with special emphasis on the role of FFs and the solvation models.

scholarly journals Adrenocortical Carcinoma: Current Therapeutic State-of-the-Art

2012 ◽  
Vol 2012 ◽  
pp. 1-11 ◽  
Author(s):  
Amir H. Lebastchi ◽  
John W. Kunstman ◽  
Tobias Carling
Keyword(s):  
Adrenocortical Carcinoma ◽  
Clinical Trial Design ◽  
Staging System ◽  
Rational Drug Design ◽  
Proper Role ◽  
Rational Drug ◽  
International Collaborations ◽  
Low Prevalence ◽  
Made In

Adrenocortical carcinoma (ACC) is a rare, aggressive malignancy that generally conveys a poor prognosis. Currently, surgical resection is considered the lone curative treatment modality. In addition, the low prevalence of ACC has limited effective clinical trial design to develop evidence-based approaches to ACC therapy. The proper role of radio- and chemotherapy treatment for ACC is still being defined. Similarly, the molecular pathogenesis of ACC remains to be fully characterized. Despite these challenges, progress has been made in several areas. After years of refinement, an internationally accepted staging system has been defined. International collaborations have facilitated increasingly robust clinical trials, especially regarding agent choice and patient selection for chemotherapeutics. Genetic array data and molecular profiling have identified new potential targets for rational drug design as well as potential tumor markers and predictors of therapeutic response. However, these advances have not yet been translated into a large outcomes benefit for ACC patients. In this paper, we summarize established therapy for ACC and highlight recent findings in the field that are impacting clinical practice.

The Expanding Role of NMR in Rational Drug Design

2004 ◽  
Vol 1 (1) ◽  
pp. 237-271
Author(s):  
Rickey P. Hicks ◽  
Daniel A. Nichols
Keyword(s):  
Drug Design ◽  
Rational Drug Design ◽  
Rational Drug

scholarly journals The development of p53 tumor diagnosis and drug design strategy in its disordered region

2019 ◽  
Vol 78 ◽  
pp. 01001
Author(s):  
Yiyun Zhang
Keyword(s):  
Drug Design ◽  
Cell Metabolism ◽  
P53 Gene ◽  
Design Strategy ◽  
Rational Drug Design ◽  
Cycle Arrest ◽  
Rational Drug ◽  
Functional Inactivation ◽  
Relationship Of ◽  
The Relationship

As a tumor suppressor protein, p53 is directly involved in the control of cell cycle arrest, which plays a crucial role in cell metabolism, growth, apoptosis and responses to different types of damage or stress processes. And since the tumor and cancer are usually related to the mutation or functional inactivation of the p53, it’s necessary to investigate the mechanism of p53 functioning the tumor and other disease, trying to figure out its drug design strategy. In this paper, a brief introduction of p53 is given, including the structure, function and properties. Subsequently, the relationship of p53 gene and cancer is also discussed. In the end, a new rational drug-design for disordered region of p53 was summarized

Antimalarial Drug Discovery: In Silico Structural Biology and Rational Drug Design

2009 ◽  
Vol 9 (3) ◽  
pp. 304-318 ◽  
Author(s):  
TAP de Beer ◽  
GA Wells ◽  
PB Burger ◽  
F. Joubert ◽  
E. Marechal ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Structural Biology ◽  
Antimalarial Drug ◽  
In Silico ◽  
Rational Drug Design ◽  
Rational Drug
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