QSPR Analysis of LogP for Benzoyloxyacetamide Esters via Computational Methods
estimation and quantitative prediction of partition coefficient of some benzoglycolamide esters
Journal name: World Journal of Pharmaceutical Research
Original article title: Short communication
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Subtitle: estimation and quantitative prediction of partition coefficient of some benzoglycolamide esters
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Ansari Afaque Raza Mehboob, Mourya Vishnukant, Gosavi Jairam Pramod, Mulla Saddamhusen Jahangir
World Journal of Pharmaceutical Research:
(An ISO 9001:2015 Certified International Journal)
Full text available for: Short communication
Source type: An International Peer Reviewed Journal for Pharmaceutical and Medical and Scientific Research
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Summary of article contents:
Introduction
The study presented in the article explores the relationship between molecular structure and physicochemical properties, particularly focusing on the partition coefficient (LogP) of selected benzoyloxyacetamide esters. The research utilizes Quantitative Structure Property Relationship (QSPR) methodologies to establish correlations between experimentally determined LogP values and those predicted using various computational software. The significance of understanding these relationships lies within the field of medicinal chemistry, where they can guide the design and optimization of new pharmaceutical compounds.
Understanding Quantitative Structure Property Relationships (QSPR)
QSPR is a vital tool in medicinal chemistry that aims to create mathematical relationships between the molecular structure of compounds and their associated properties, such as solubility and LogP. This methodology is crucial as it allows researchers to predict how changes in molecular structure affect the properties of a drug. By establishing these correlations, chemists can concentrate their research efforts on the most promising candidates, enhancing the efficiency of drug development processes. The study emphasizes the successful application of QSPR in predicting LogP values, thereby assisting in the drug design process.
The Role of Molecular Modeling in Drug Design
Molecular modeling, an integral part of Computer Aided Drug Design (CADD), employs computational techniques to simulate and analyze molecular structures and behaviors. The article discusses various molecular modeling methods, including quantum mechanics and molecular mechanics, which are utilized to compute the energy of molecular systems and predict their geometries and electronic properties. The importance of such modeling lies in its ability to provide insights into the stability and reactivity of compounds, which are critical in assessing their potential as active pharmaceutical ingredients.
Comparative Analysis of Partition Coefficient Calculations
The research presents a comparative evaluation of LogP values obtained through experimental methods and various software programs, including HyperChem, CAChe Pro, and CLOGP. The results indicate a strong correlation between the experimental LogP data and those calculated using HyperChem, highlighting its effectiveness as a predictive tool in this context. In contrast, CAChe Pro demonstrated a weaker correlation, showcasing the variability in predictive accuracy among different software. This comparative analysis underscores the necessity for selecting appropriate computational tools in QSPR studies to ensure reliable predictions.
Conclusion
The findings from this study underline the effectiveness of applying QSPR to predict the LogP values of benzoyloxyacetamide esters, reinforcing the significant role computational techniques play in drug design. The observed relationships indicate that modifications in molecular structure, particularly with respect to alkyl and alcoholic substitutions, can influence lipophilicity. Such insights not only aid in understanding the physicochemical properties of existing compounds but also provide guidance for the design of new ones. The correlation established between experimental and computational LogP values further emphasizes the value of integrating advanced computational chemistry methods into pharmaceutical research.
FAQ section (important questions/answers):
What is the main objective of QSPR studies in medicinal chemistry?
The main objective of Quantitative Structure Property Relationship (QSPR) studies is to establish a mathematical relationship between molecular structure and specific biological or physicochemical properties, aiding in drug design by predicting how changes in structure affect these properties.
How was the partition coefficient LogP measured in this study?
In this study, the partition coefficient LogP for eight benzoyloxyacetamide esters was determined experimentally and compared with values calculated using software programs, including Hyperchem 5.0, CLOGP 1.0.0, and CAChe Pro 5.0.
Which software provided the best correlation with experimental LogP values?
The software Hyperchem 5.0 provided the best correlation with experimental LogP values, showing the highest average R² value of 0.465 compared to CLOGP 1.0.0 and CAChe Pro 5.0.
What molecular modeling techniques were employed in this research?
The research utilized both quantum mechanics and molecular mechanics to obtain structural properties and calculate various molecular properties, including energy minimization and geometry optimization.
What molecular descriptors were analyzed in this study?
The study analyzed various molecular descriptors, including 1D, 2D, and 3D descriptors, based on the structural composition and spatial arrangement of the benzoyloxyacetamide compounds being studied.
How do alkyl group substitutions affect the LogP values?
The results indicated that increasing alkyl group substitutions on benzoyloxyacetamide increased its LogP values, while the addition of alcoholic groups led to decreased LogP values, indicating changes in lipophilicity.
Glossary definitions and references:
Scientific and Ayurvedic Glossary list for “QSPR Analysis of LogP for Benzoyloxyacetamide Esters via Computational Methods”. This list explains important keywords that occur in this article and links it to the glossary for a better understanding of that concept in the context of Ayurveda and other topics.
1) Calculation:
Calculation refers to the process of determining mathematical relationships or values, often using numerical methods and computational algorithms. In the context of pharmaceutical research, calculation is essential for estimating properties like partition coefficients, enabling scientists to predict how molecules interact with biological systems based on their structures.
2) Table:
A table is a systematic arrangement of data, typically in rows and columns, which facilitates easy interpretation and comparison of information. In scientific research, tables summarize experimental results, allowing researchers to analyze and present findings effectively, such as partition coefficients for different compounds in this study.
3) Activity:
Activity refers to the efficacy or biological effectiveness of a compound in performing a specific function, such as its pharmacological impact on a target. Understanding the activity of a drug is crucial in medicinal chemistry, as it informs drug design and development strategies based on structure-property relationships.
4) Drug:
A drug is a chemical substance that has a physiological effect on living organisms, used for diagnosis, treatment, or prevention of diseases. In pharmaceutical research, the development and modification of drugs involve assessing their properties, such as solubility and lipophilicity, to ensure efficacy and safety.
5) Quality:
Quality pertains to the standard of something as measured against other things, often concerning attributes like purity, potency, and effectiveness in pharmaceuticals. Maintaining high quality is essential in drug development to ensure safe and effective therapeutic outcomes for patients, a focus in research for regulatory compliance.
6) India:
India is a country in South Asia known for its diverse culture and significant contributions to various fields, including science and technology. The Indian pharmaceutical industry is rapidly advancing, making significant strides in drug development, quality assurance, and research methodologies within the global market.
7) Water:
Water is a vital solvent in many chemical and biological processes, crucial for life. In pharmaceutical research, water is often used in experiments, particularly in partition coefficient studies, where the interaction of drugs between water and organic solvents provides insight into their lipophilicity and solubility profiles.
8) Field:
Field refers to a specific area of study or profession. In the context of pharmaceutical research, it pertains to disciplines such as medicinal chemistry, molecular modeling, and drug discovery. Advancements in these fields contribute to the development of new therapeutic agents and enhance understanding of molecular interactions.
9) Observation:
Observation involves the systematic noting and recording of data in research, often leading to insights and conclusions. In scientific studies, careful observation supports the validation of hypotheses and results, playing a key role in understanding the relationships between molecular structures and their physicochemical properties.
10) Solapur:
Solapur is a city in Maharashtra, India, known for its educational institutions. The research conducted by the authors originates from Solapur, highlighting the contributions of local academic institutions in advancing pharmaceutical sciences and providing practical applications in drug design and quantitative structure-property relationships.
11) Mandal:
Mandal refers to the educational entity or institution in the research context wherein the study is conducted. Specifically, it pertains to D.S.T.S. Mandal’s College of Pharmacy in Solapur, which specializes in nurturing talent in pharmacy and pharmaceutical research, contributing significantly to the field's advancement.
12) Study (Studying):
A study refers to the systematic investigation of a specific subject aimed at discovering or revising facts, theories, and applications. In pharmaceutical research, a study encompasses experiments and analyses that yield new insights into drug properties, structure-activity relationships, and quantitative predictions of drug behavior.
13) Arrangement:
Arrangement refers to the organization or layout of components within a structure. In a chemical context, it often relates to the spatial configuration of atoms within molecules, which is critical for understanding their interactions and properties in drug design and quantitative structure-property relationship (QSPR) analyses.
14) Performance:
Performance is the measure of how well a system or component operates under specified conditions. In pharmaceuticals, performance is assessed by evaluating the effectiveness and efficiency of a drug candidate in biological systems, influencing its development and formulation strategies to optimize therapeutic outcomes.
15) Discussion:
Discussion is a critical component of scientific research that interprets results and places them in the context of existing knowledge. It allows researchers to evaluate the significance of findings, propose explanations, and suggest directions for future research, facilitating a deeper understanding of studied phenomena.
16) Amravati:
Amravati is another city in Maharashtra, India, home to Government College of Pharmacy. The inclusion of researchers from Amravati signifies the collaboration between various educational institutions in India, enhancing the collective efforts in pharmaceutical research and development, furthering advancements in medicinal chemistry.
17) Account:
Account refers to a detailed report or description of an event or process. In scientific studies, providing an account of methodology, findings, and implications is crucial for transparency and reproducibility, allowing other researchers to verify results and build upon existing knowledge in the field.
18) Science (Scientific):
Science is a systematic enterprise that builds and organizes knowledge in the form of testable explanations and predictions about the universe. In pharmaceuticals, scientific principles underpin methodologies, guiding drug discovery, development, and assessment of chemical properties through rigorous experimentation and analysis.
19) Surface:
Surface refers to the outermost boundary of an object, which greatly influences interactions at the molecular level. In pharmaceuticals, surface properties can dictate absorption, distribution, and interaction with biological systems, making them crucial factors in determining the efficacy and safety of drug formulations.
20) Rules:
Rules refer to established principles or guidelines that govern behavior or operations. In the context of pharmaceutical sciences, rules dictate methodologies for drug design and experimentation, ensuring systematic approaches are followed to enhance the reliability and validity of research findings in the development of effective therapeutics.
Other Science Concepts:
Discover the significance of concepts within the article: ‘QSPR Analysis of LogP for Benzoyloxyacetamide Esters via Computational Methods’. Further sources in the context of Science might help you critically compare this page with similair documents:
Biological properties, Experimental values, Chemical properties.