New QSAR and Solvatochromic Estimation of Molecular Parameters of Chlortetracycline

Abstract

The present paper is focused on determination of the main parameters of Chlortetracycline. Chlortetracycline belongs to one of the most used family of antibiotics worldwide, Tetracyclines. Because of the large spectrum of infections which can be treated with this category of antibiotics there are attempts to find new derivatives from this class. The compounds derived from the same basic structure exhibit same chemical properties, that is why knowing in detail the main physico-chemical properties of Chlortetracycline could be a real help in synthesize new efficient derivatives. In order to evaluate the reactivity and biological activity HyperChem was used to establish the optimized structure, the electro-optical, the energetic and QSAR parameters. The solvatochromic methods allowed determining the intermolecular interactions types and their contribution to the spectral shifts of measured electronic absorption bands. Based on computational and solvatochromic results, the excited state dipole moment of Chlortetracycline was established by variation method.

Design, Synthesis, Molecular Docking and Antibacterial Screening of some Quinolone Compounds

“…To realized structure-activity relationship (SAR) studies, some electronic properties, such as HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) energy values, HOMO and LUMO orbital coefficients distribution, molecular dipole moment, polar surface area (PSA) (a descriptor who allows the prediction of transport properties of the drugs because has been shown to correlate well with passive molecular transport through membranes), the ovality, polarizability (descriptor useful to predict the interactions between non-polar atoms or groups and other electrically charged species), the octanol water partition coefficient (logP) ( Table 1) habe been calculated. Table 1 display also chemical potential (μ) and electronegativity (χ) as well as global (softness (S), hardness (η) and electrophilicity index (ψ) [39][40][41]. The chemical softness (S) parameter for fluoroquinolones (FPQ30, FPQ33) is less than chloroquinolones (6ClPQ30, 6ClPQ33), therefore the stability of fluoroquinolones is grate than chloroquinolones.…”