MUMBAI, India, Sept. 12 -- Intellectual Property India has published a patent application (202441016287 A) filed by Karuppusamy M, Nasiyanur, Tamil Nadu, on March 7, 2024, for 'in-silico dft studies and molecular docking evaluation of chlorpheniramine with its structural derivative.'
Inventor(s) include Shreenila; Malathi M; Muthukumar P; and Murali Krishnan M.
The application for the patent was published on Sept. 12, under issue no. 37/2025.
According to the abstract released by the Intellectual Property India: "THE MOLECULAR STRUCTURE AND GEOMETRY OF CPA AND N3P MOLECULES WERE OPTIMIZED UTILIZING THE B3LYP/6-311++G(D,P) BASIS SET. THE OPTIMIZED GEOMETRIES OF BOTH MOLECULES REVEAL THE MORE FAVOURABLE ENERGY STATE OF THE DERIVATIVE. FRONTIER MOLECULAR ORBITAL (FMO) CALCULATIONS DEMONSTRATED AN ENERGY GAP FOR CPA AND N3P DERIVATIVE GIVING INSIGHT INTO BIOREACTIVITY OF THE MOLECULES. MOLECULAR ELECTROSTATIC POTENTIAL (MEP) DIAGRAMS FURTHER SUPPORTED THESE FINDINGS, REVEALING DIFFERENCES IN MOLECULAR CHARGE DISTRIBUTION AND ALSO CRYSTAL EXPLORER 17.5 PROVIDES THE VIEW OF CRYSTAL STRUCTURES OF THESE MOLECULES. OVERALL, THESE COMPUTATIONAL INSIGHTS OFFER VALUABLE INFORMATION REGARDING THE STRUCTURAL CHARACTERISTICS AND REACTIVITY OF CPA AND ITS DERIVATIVE, N3P, WITH POTENTIAL IMPLICATIONS FOR VARIOUS APPLICATIONS IN CHEMISTRY AND BIOLOGY."
Disclaimer: Curated by HT Syndication.
