Research Title: An insight of protein structure predictions using homology modelling

Author: Balakumar Chandrasekarn, Published Year: 2021

Faculty: Pharmacy

Abstract: If the query sequence has similar with template structure, then the model structure can be easily predicted with high resolution. The homology modeling for structural prediction plays a crucial role to discover the novel drug target against the various diseases. Based on the two important principles such as laws of physics and evolution, the 3D protein structure can be predicted. According to the physical and evaluation principles, protein folds have stable and well-formed structure via minimizing the energy and protein molecule has outcome of gradual changes in sequence and structure. The homology modeling has different multi steps which are most accurate to predict the absolute model structure. When the sequence identity is below 15%, it cannot be used for further structure modeling which could be lead to deceptive conclusion. The maximum similarity between 30% and 40% obtained from the query and template sequences can be considered for further homology modeling. If the similarity is above 50%, then the obtained model is adequate quality which can be used for further molecular docking for protein-protein docking, protein-ligand complexes, and molecular dynamic simulation studies. This modeling technique is very comfortable, faster, and cost-effective. This chapter will discuss the different homology model for the prediction of protein structure for the drug development process

Keywords: Homology modeling; methods and tools used for homology modeling

Research Title: Bioinformatics in cancer detection

Author: Balakumar Chandrasekarn, Published Year: 2021

Faculty: Pharmacy

Abstract: The uncontrolled growth of abnormal cells is generally determined by the alterations in genes and epigenetic factors. Oncological research is undergoing a drastic revolution due to advanced technology improvement in the verge of exploring the relationship of molecules which make a unit cell of an organism. Molecular biologists are more aware about the genomic, transcriptomic, and proteomic data because of the obvious technology advancement in the area of molecular medicine. This has further lead to the development of novel potential targets for drug development and also establishment of molecular markers for unified treatment and therapy against cancer. Numerous cancer studies have been carried out using altered protocols, samples, and data from multiple sources in order to compare and validate new strategies with the conventional ones. Moreover, it also opens a wide arena to develop personalized or stratified medicine to counter medicinal upheaval. Bioinformatics helps to develop new methods and advancing trends in order to attain the ultimate goal of developing therapeutics and diagnostic protocols in the area of cancer research

Keywords: Bioinformatics; cancer detection

Research Title: Nanocarriers in novel drug delivery system

Author: Balakumar Chandrasekarn, Published Year: 2021

Faculty: Pharmacy

Abstract: If the particle exhibits a dimension range of 1–100 nm, then it is designated as a nanoparticle (NP), which upon incorporation precisely into the materials with suitable engineering process enables us to show characteristic physicochemical properties. They are organized in the drug formulations in a special manner so that they can target specifically to particular tissues or cells without disturbing surrounding healthy host cells. There are mainly two methods available to construct nanoparticles, namely bottom-up technique and bottom-down technique. If the nanoparticles are constructed through atom-by-atom, then it is known as the bottom-up technique, whereas the bottom-down technique involves the fabrication of nanoparticles through the elimination of existing atoms and assembling the basic units to defined structures

Keywords: Nanocarriers; novel drug delivery system

Research Title: Pharmacology of Adenosine Receptors

Author: Balakumar Chandrasekarn, Published Year: 2020

Faculty: Pharmacy

Abstract: Adenosine is an endogenous nucleoside molecule, regulating a myriad of physiological and pathological effects in almost all the organs systems including central nervous system (CNS), cardiovascular system (CVS), respiratory system, renal system, and immune system. Biological functions of adenosine are mediated by its interactions with four subtypes of G-protein-coupled receptors (GPCRs), namely A1, A2A, A2B, and A3 adenosine receptors (ARs) which are ubiquitously present throughout the body. However, ubiquitous distribution of ARs in both healthy and diseased tissues imposed a great challenge to the researchers in the discovery and development of ligands targeting a particular AR subtype in a specific tissue, devoid of undesirable side effects

Keywords: Adenosine · A1, A2A, A2B and A3 adenosine receptors · G-protein-coupled receptors (GPCRs) · Adenosine receptors signaling

Research Title: Drug-Receptor Interactions

Author: Balakumar Chandrasekarn, Published Year: 2020

Faculty: Pharmacy

Abstract: Conventional treatment of any disease can be achieved by the administration of drugs of natural and synthetic origin. The drug exhibits its pharmacological action by altering cellular signaling or the biochemical events associated with the respective target proteins such as receptors or enzymes. Functional groups/ pharmacophores of the drug interact with functional groups present in the receptor’s binding site, complementarily thereby producing effective binding interactions. Key interactions that occur between the drug and the receptor will decide the potency and intrinsic activity of the drug. Major interactions observed in the drug-receptor complexes are mostly of reversible type which consist of electrostatic interactions, ion-dipole and dipole-dipole interactions, hydrogen bonding, charge-transfer interactions, hydrophobic, and Van der Waals interactions. In this chapter, we have discussed the types of receptors, theories and types of drug-receptor interactions, the role of functional groups, and

Keywords: Drug-receptor complex · H-bonding · VdW interaction · Antagonist · Agonist

Research Title: A system for prediction, prevention, and diagnosis of heart related diseases at an early stage using deep learning

Author: Balakumar Chandrasekarn, Published Year: 2022

Faculty: Pharmacy

Abstract: A system for prediction, prevention, and diagnosis of heart related diseases at an early stage using deep learning

Keywords: A system; prediction; prevention; deep learning

Research Title: Computer aided drug design and green synthesis of novel pyrazole analogues as potential SARS-CoV-2 main protease inhibitors against anti COVID-19 protein targets.

Author: Balakumar Chandrasekarn, Published Year: 2021

Faculty: Pharmacy

Abstract: Computer aided drug design and green synthesis of novel pyrazole analogues as potential SARS-CoV-2 main protease inhibitors against anti COVID-19 protein targets.

Keywords: Computer aided drug design; green synthesis; pyrazole analogues

Research Title: In silico screening, physicochemical and pharmacokinetic analysis of novel sulfonamides as potential antimicrobial drugs docked with protein targets: PDB: 2VF5, 1KZN and 1JIJ

Author: Balakumar Chandrasekarn, Published Year: 2021

Faculty: Pharmacy

Abstract: In silico screening, physicochemical and pharmacokinetic analysis of novel sulfonamides as potential antimicrobial drugs docked with protein targets: PDB: 2VF5, 1KZN and 1JIJ

Keywords: In silico screening; physicochemical; pharmacokinetic

Research Title: N-substituted isatin hydrazones as antimycobacterial and antimicrobial agents

Author: Balakumar Chandrasekarn, Published Year: 2017

Faculty: Pharmacy

Abstract: N-substituted isatin hydrazones as antimycobacterial and antimicrobial agents

Keywords: isatin; hydrazones; antimycobacterial and antimicrobial agents

Research Title: Development of Polymeric-Based Formulation as Potential Smart Colonic Drug Delivery System

Author: Balakumar Chandrasekarn, Published Year: 2022

Polymers, 14

Faculty: Pharmacy

Abstract: Conventional oral formulations are mainly absorbed in the small intestine. This limits their use in the treatment of some diseases associated with the colon, where the drug has to act topically at the inflammation site. This paved the way for the development of a smart colonic drug delivery system, thereby improving the therapeutic efficacy, reducing the dosing frequency and potential side effects, as well as improving patient acceptance, especially in cases where enemas or other topical preparations may not be effective alone in treating the inflammation. In healthy individuals, it takes an oral medication delivery system about 5 to 6 h to reach the colon. A colonic drug delivery system should delay or prohibit the medication release during these five to six hours while permitting its release afterward. The main aim of this study was to develop a smart drug delivery system based on pH-sensitive polymeric formulations, synthesized by a free-radical bulk polymerization method, using different monomer and crosslinker concentrations. The formulations were loaded with 5-amino salicylic acid as a model drug and Capmul MCM C8 as a bioavailability enhancer. The glass transition temperature (Tg), tensile strength, Young’s modulus, and tensile elongation at break were all measured as a part of the dried films’ characterization. In vitro swelling and release studies were performed to assess the behavior of the produced formulations. The in vitro swelling and release evaluation demonstrated the potential ability of the developed system to retard the drug release at conditions mimicking the stomach and small intestine while triggering its release at conditions mimicking the colon, which indicates its promising applicability as a potential smart colonic drug delivery system

Keywords: 5-amino salicylic acid; smart delivery system; sustainable polymers; triggered drug delivery; ulcerative colitis