Course

List of Experiments:

1. Comparison of absorption spectra by UV and Wood ward – Fieser rule
2. Interpretation of organic compounds by FT-IR
3. Interpretation of organic compounds by NMR
4. Interpretation of organic compounds by MS
5. Determination of purity by HPLC in synthesised products
6. Purification by Flash Chromatography
7. Identification of organic compounds using FT-IR, HNMR, CNMR, and Mass spectra
8. Synthesis of the organic compounds by diazotisation and its characterisation
9. Synthesis of the organic compounds by Pechmann reaction and its characterisation
10. Synthesis of the organic compounds by Debus radizisewski reaction and its
11. Synthesis of the organic compounds by reduction and its characterisation
12. Synthesis of two organic compounds by microwave irradiation method and its characterisation
13. Synthesis of two medicinally important compounds/Intermediates by oxidation method and its characterisation
14. Synthesis of two medicinally important compounds/Intermediates by reduction/ hydrogenation method and its characterisation
15. Synthesis of two medicinally important compounds/Intermediates by Nitration method and its characterisation
16. Comparative study of different synthetic schemes of any two APIs/ intermediates
17. Analysis of protein structures, minimization, sequence alignment and homology modelling
18. Prediction of targets using Network Pharmacology
19. Molecular modelling: ADME, Toxicity analysis, conformational analysis, molecular docking and dynamics of protein-ligand complex. Binding free energy calculation – MM/GBSA, MM/PBSA
20. 2D and 3D QSAR

The scope of practical encompasses a range of computational techniques and methodologies used in the discovery, design, synthesis, and characterization of bioactive compounds. Practical exercises focus on chemical reaction kinetics, synthesis of organic molecules, SAR analysis, molecular modeling techniques, including molecular mechanics and quantum mechanics methods, and structural characterization of synthesised compounds. This practical segment focuses on training students in the interpretation and analysis of various spectroscopic techniques commonly used in pharmaceutical chemistry such as Nuclear Magnetic Resonance (NMR) spectroscopy, Infrared (IR) spectroscopy, UV- visible spectroscopy, Mass spectrometry (MS), student-learn how to acquire, process, and interpret spectral data for the structural elucidation and characterization of organic compounds, especially drug molecules.

This practical component delves into the synthesis, purification, and characterization of complex organic molecules relevant to pharmaceutical applications. It involves advanced synthetic techniques, such as multi-step organic synthesis and students gain proficiency in experimental techniques like refluxing, recrystallization, and spectroscopic characterization to prepare and analyze organic compounds of medicinal importance. In this practical module, students are introduced to computational tools and techniques utilized in the rational design and optimization of novel drug candidates. They learn how to use molecular modeling software, molecular docking, pharmacophore modeling, quantitative structure-activity relationship (QSAR) studies, and molecular dynamics simulations to predict the interactions between drug molecules and biological targets. Practical sessions involve hands- on exercises where students perform virtual screening, molecular docking, and drug optimization studies to design potential therapeutic agents.

In these practicals, students also engage in laboratory-scale experiments aimed at understanding and optimizing key chemical reactions, and purification techniques commonly employed in the pharmaceutical industry. Emphasis is placed on developing practical skills in process development, scale-up methodologies, and quality control techniques essential for efficient and cost-effective drug production. Overall, this practical component equips students with the practical skills and knowledge necessary to address the complex challenges encountered in the discovery, design, and production of novel therapeutic agents

Upon successful completion of the course, the student shall be able to; KNOWLEDGE

K1: Develop a thorough understanding of the principles and strategies involved in drug design.

K2: Gain knowledge of drug targets and understand the molecular mechanisms of drug- receptor interactions underlying therapeutic effects.

K3: Learn about safety protocols, hazard identification, and risk assessment procedures essential for ensuring the safety of personnel, equipment, and the environment in chemical manufacturing facilities.

K4: Acquire advanced spectral interpretation techniques, including 2D NMR spectroscopy, Fourier-transform techniques (e.g., FT-NMR, FTIR), and hyphenated techniques (e.g., LC-MS, GC-MS),

K5: Analyse SAR data to optimize the potency, selectivity, and pharmacokinetic properties of drug candidates, facilitating the rational design of novel therapeutics.

K6: Design chemical libraries for virtual screening and lead identification

SKILL

S1: Develop expertise in interpreting spectral data and identifying characteristic spectral features.

S2: Acquire proficiency in SAR analysis techniques to correlate chemical structure with biological activity

S3: Gain proficiency in scaling up laboratory-scale reactions to industrial production levels

S4: Develop the ability to accurately collect, analyze, and interpret data gathered during practical experiments.

S5: Demonstrate proficiency in utilizing relevant tools and equipment required for the practicals

S6: Acquire the skill to troubleshoot and resolve technical issues encountered during practical sessions independently.

ATTITUDE

A1: Cultivate a mindset of curiosity and inquiry towards scientific phenomena explored during practicals.

A2: Foster a collaborative attitude by actively participating in group discussions and sharing knowledge with peers.

A3: Develop resilience and perseverance in the face of challenges encountered while conducting experiments.

A4: Demonstrate a commitment to safety protocols and ethical practices in laboratory environments.

A5: Cultivate an appreciation for the iterative nature of scientific inquiry and the value of learning from failures.

A6: Develop a sense of responsibility towards maintaining cleanliness and organization in laboratory spaces, contributing to a conducive learning environment.

References

1. Robert M Silverstein, Spectrometric Identification of Organic Compounds, Sixth edition, John Wiley & Sons, 2004
2. D Sethi, Sethi’s HPLC High Performance Liquid Chromatography: Quantitative Analysis of Pharmaceutical Formulations, Volume 8. India: CBS Publishers & Distributors. 2015
3. James W. Munson, Quantitative Analysis of Pharmaceutical Formulations Pharmaceutical Analysis- Modern methods, Volume 11, Marcel Dekker Series, 2001
4. Peter J. Harrington: Pharmaceutical Process Chemistry for Synthesis: Rethinking the Routes to Scale-Up, 1^st edition, Volume 2,2011

5. Gadamasetti, Process Chemistry in the Pharmaceutical Industry: Challenges in an Ever-Changing Climate-An Overview, CRC Press,1^st edition, Volume 1,2007
6. Alfred Burger, Manfred Wolff, Burger’s Medicinal Chemistry, 6^th edition, Volume 1-8, 2009
7. Alan Hinchliffe, Molecular Modelling for Beginners, Second Edition, Wiley, 2008

Journals

1. Journal of Pharmaceutical Analysis (Elsevier) https://www.com/journal/journal-of-pharmaceutical-analysis
2. Current Pharmaceutical Analysis (Bentham Science) https://benthamscience.com/public/journals/current-pharmaceutical-analysis
3. Journal of Chromatography A – Elsevier https://www.com/journal/journal-of-chromatography-a
4. Journal of Chromatography B – Elsevier https://www.sciencedirect.com/journal/journal-of-chromatography-b
5. Process chemistry (Nature) https://www.com/subjects/process-chemistry
6. Chemical Engineering Journal (Elsevier)

https://www.sciencedirect.com/journal/chemical-engineering-journal

7. Journal of American Chemical Society (ACS) https://pubs.acs.org/journal/jacsat
8. Processes(MDPI)

https://www.mdpi.com/journal/processes