JAWAHARLAL NEHRU TECHNOLOGICAL UNIVERSITY HYDERABAD
JAWAHARLAL NEHRU TECHNOLOGICAL UNIVERSITY HYDERABAD B. Pharmacy IV COMPUTER AIDED DRUG DESIGN Previous Question Paper (August/September - 2023 - R17)
Note: i) Question paper consists of Part A, Part B. ii) Part A is compulsory, which carries 25 marks. In Part A, answer all questions. iii) In Part B, Answer any one question from each unit. Each question carries 10 marks and may have a, b as sub questions.
Part A
What is lead in drug discovery. Explain.
Answer
A lead is a chemical compound that exhibits a desired pharmacological activity and serves as the starting point for chemical modification and optimization to develop a clinically useful drug. It typically shows moderate potency and selectivity, requiring further structural refinement to improve efficacy and safety profiles.
Give two examples of rational approaches to lead discovery based upon traditional medicine.
Answer
Two examples of rational approaches based on traditional medicine include:
- Isolation of Artemisinin: Derived from Artemisia annua (Qinghao), used in traditional Chinese medicine for fever, leading to the development of modern antimalarial drugs.
- Morphine from Opium: The isolation and structural elucidation of morphine from Papaver somniferum, which provided the scaffold for the rational design of synthetic opioid analgesics.
Define SAR and QSAR.
Answer
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Write the differences between SAR and QSAR by suitable examples.
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What is De novo drug design? Explain.
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Write a note on pharmacophore based screening with an example.
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What is Bioinformatics? Discuss its role in CADD.
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What are ADME data bases? Write their role in CADD.
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Write the importance of molecular mechanics in CADD.
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Give the importance of molecular mechanics and quantum mechanism in drug design and discovery.
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Part B
Explain Random screening and Non-random screening with suitable examples.
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Write a note on lead discovery based on drug metabolism with examples.
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Explain Analog drug design (with three case studies).
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Explain briefly on the history and development of QSAR. Discuss about the various types of physicochemical parameters and experimental parameters used in CADD.
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Explain about the theoretical approach involved for the determination of physicochemical parameters particularly on partition coefficient and hammet substituent constant and target steric constant.
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Write about the following virtual screening techniques with examples:
Drug likeness screening.
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Concept of Pharmacophore mapping.
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What is molecular modeling? Explain. Write briefly on various types of molecular docking with suitable examples.
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What is chemoinformatics? Explain. Differentiate it from Bioinformatics. Write a note on ADME databases.
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Explain about chemical, biochemical and pharmaceutical databases based on drug design and discovery process with examples.
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Write a brief introduction to molecular mechanics and quantum mechanics. Explain energy minimization methods with example.
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Explain about conformational analysis. Write the principle and the types of molecular models. Write brief note on global conformational minima determination.
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