Molecular connectivity. I: Relationship to nonspecific local anesthesia

Area of Science:

• Quantitative Structure-Activity Relationships (QSAR)
• Molecular modeling
• Medicinal chemistry

Background:

• Molecular descriptors are crucial for predicting chemical and biological properties.
• Existing descriptors can be complex to calculate.
• A need exists for simple yet effective molecular descriptors.

Purpose of the Study:

• To introduce and validate a novel connectivity index.
• To assess the correlation between this index and key molecular properties.
• To demonstrate the practical utility of the proposed index.

Main Methods:

• Calculation of a novel connectivity index based on molecular skeleton connectivity.
• Correlation analysis with molecular polarizability.
• Correlation analysis with cavity surface areas for water solubility.
• Correlation analysis with biological potencies of local anesthetics.

Main Results:

• A highly significant linear correlation was observed between the connectivity index and molecular polarizability.
• The index also showed significant correlation with cavity surface areas relevant to water solubility.
• Strong correlations were found with the biological potencies of nonspecific local anesthetics.

Conclusions:

• The proposed connectivity index is a valuable tool for predicting molecular properties.
• Its ease of calculation from molecular structure enhances its practical applicability.
• The index demonstrates significant potential in QSAR and drug design.