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.
View
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":
View
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
View
Rajimon’s first bioactive chalcone paper in JMS
Rajimons Chalcone paper in collaboration with Prof Sarojini, Mangalore Univeristy
View
Mission Statement
Fundamental Chemical Bonding & Interactions
Theoretical Solvation Science
Advanced Materials & Catalysis
Computational Drug Design & Medicinal Chemistry
Shaping the Future of Chemistry
Rajimon receives the Parambukattil Chacko Memorial Award for the Best PhD student in Chemistry 2024
Rajimon KJ our PhD student, is selected for the Parambukattil Chacko Memorial Award for the Best PhD student of the college worth Rs 30000/- for his wonderful research output.
Rajimon receives the Bank of Baroda Award for Academic Excellence 2024
Rajimon KJ our PhD student, is selected for the Academic Excellence Award of the college sponsored by Bank of Baroda worth Rs 31000/- for his publication record of 9 papers.
Best Paper Award to Rajimon KJ our PhD student
Congratulations, Rajimon KJ for winning the best oral presentation award at the International Conference held at Coimbatore.
Dr Renjith Thomas wins Best Author Award from Elsevier- JICS
Dr Renjith Thomas won the prestigious best author award selected by Elsevier and the Journal of the Indian Chemical Society, which was presented on his at IIT Delhi during the Anual Convention of Chemists organised by the Indian Chemical Society by Padmashri Prof GDS Yadav, President of the Indian Chemical Society and Dr Greeshma Nair, Publisher, Elsevier Journals.
Read More