Molecular Modelling and Drug Designing Lecture Online

Study Notes

Drug discovery and development process involves finding new drugs for various medical needs, including unmet needs, new diseases, low efficacy of existing drugs, and side effects.
Sources of drugs include animals (insulin, growth hormone), plants (digitalis, morphine), inorganic substances (arsenic, mercury), synthetic chemicals (propranolol), and biotechnology (human insulin).
Serendipity or luck plays a role in drug discovery, with examples including penicillin from mold contamination and the discovery of acetylsalicylic acid's unique mechanism.
Drug discovery by screening involves testing a large number of synthetic or natural compounds for desired effects, but it is time-consuming and does not require knowledge of drug or target structures.
Rational drug design is a more targeted approach to drug discovery, using computer-aided design and molecular docking techniques to identify potential drug candidates based on their interactions with specific targets.
Molecular docking is a computational method used in rational drug design to predict how a small molecule interacts with a target protein, helping to identify potential drug candidates.
Applications of molecular docking in drug discovery include the discovery of inhibitors for the human immunodeficiency virus (HIV) reverse transcriptase, the discovery of inhibitors for the severe acute respiratory syndrome coronavirus (SARS-CoV) main protease, and the development of new drugs for cancer and neurological disorders.
Success stories in molecular docking include the discovery of rosuvastatin, a drug used to lower cholesterol levels, and the discovery of quinapril, an angiotensin-converting enzyme (ACE) inhibitor used to treat hypertension and heart failure.