Professor and Dean, Principal Investigator, Centre for Theoretical & Computational Chemistry (CTCC), St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India.
Alen Binu Abraham : Non-Covalent Interactions of Caffeine and Ascorbic Acid
In this study, we explored the non-covalent interactions between caffeine and ascorbic acid, focusing on their hydrogen bonding in both gas and solvent (water) phases, using Density Functional Theory. The binding energy calculations revealed significant interactions with values of −14.65 kcal/mol in the gas phase and −11.62 kcal/mol in water. Through Natural Bond Orbital, RDG, AIM, and LED analyses, we confirmed the stabilization energy and electron delocalization in the caffeine-ascorbic acid complex, enhancing our understanding of drug-drug interactions and their implications for drug efficacy and delivery systems. Abraham, Alen Binu, Alzahrani, Abdullah Y. and Thomas, Renjith. "Exploring non-covalent interactions between caffeine and ascorbic acid: their significance in the physical chemistry of drug efficacy" Zeitschrift für Physikalische Chemie, vol. 238, no. 2, 2024, pp. 401-420.
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Gayathri: Hydrogen Bonding and Dynamics of Prontosil in Water and Methanol
In this theoretical study, we investigated the solvation energies of prontosil, a pioneering sulfa drug, in water and methanol using DFT/M06-2X/cc-pVDZ level of theory. Our findings reveal that prontosil shows more favorable interactions with methanol than water, as evidenced by NBO, RDG, QTAIM analyses, and local energy decomposition (LED) analysis using DLPNO-CCSD(T). The prontosil-methanol complex displayed the lowest binding energy and highest stability, suggesting methanol as a more suitable solvent for prontosil in terms of molecular interactions and stability. These insights are further corroborated by ab initio molecular dynamics simulations, underscoring the importance of solvent choice in drug design and molecular interaction studies. Here is the link to "Understanding the hydrogen bonding preferences and dynamics of prontosil in water and methanol":
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Jisha’s paper in Journal of Physical Chemistry-B (ACS)
Postdoc Dr Jisha's latest paper Assessing the Noncovalent Interaction of Deucravacitinib and Ethanol with Special Reference to an Independent Gradient Model Based on Hirshfeld Partition
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Rajimon’s first bioactive chalcone paper in JMS
Rajimons Chalcone paper in collaboration with Prof Sarojini, Mangalore Univeristy
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Mission Statement
Fundamental Chemical Bonding & Interactions
Theoretical Solvation Science
Advanced Materials & Catalysis
Computational Drug Design & Medicinal Chemistry
Shaping the Future of Chemistry
Recieving the Dr Sr Annie Kuriakose National Award for the Best College Teacher
Honored to receive the Dr. Sr. Annie Kuriakose Endowment National Level Best Teacher Award 2024-25 at St. Joseph’s College, Irinjalakuda, from Dr. P.V. Radhadevi, Director, ADRIN, ISRO, Hyderabad, in the esteemed presence of Dr. Sr. Annie Kuriakose, Superior General of the Congregation of the Holy Family. Omnia ad Majorem Dei Gloriam. All for the Great Glory of God.
Invited Lecture at St Josephs University Bangalore, National Conference.
Mebin Varghese’s work ‘Exploring the dynamics of halogen and hydrogen bonds in halogenated coumarins’
Mebin Varghese's theoretical study has revealed insights into the competition between halogen and hydrogen bonds in singly hydrated halogenated coumarins, crucial molecules in cancer treatment and photochemotherapy. Using advanced computational methods, researchers found that water molecules form hydrogen bonds with the coumarin derivatives, but halogen bonding is observed only with bromine and iodine substitutions. This study, employing techniques like PBE0 D3BJ with augmented correlation consistent basis set and DLPNO-CCSD(T) for local energy decomposition analysis, advances our understanding of molecular interactions significant in drug design and supramolecular chemistry. Varghese, Mebin, Thomas, Jisha Mary, Alzahrani, Abdullah Y. and Thomas, Renjith. "Exploring the dynamics of halogen and hydrogen bonds in halogenated coumarins" Zeitschrift für Physikalische Chemie
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