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INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

ASSIGNMENT 5 – CASE STUDY 1TITLE: DESIGNING DRUG VIRTUALLY

LECTURER: PROFESSOR DR. RUSLI ABDULLAH(email: rusli@upm.edu.my)

GROUP 13 Matrix No:1. Hj Nasseruddin Bin Hj Abdul Jabar - P13D142P

2. Hj Zulkifflee Bin Hj Sofee - P13D136P3. Chong Min Fatt - P13D154P

Prepared by: Hj Zulkifflee

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• Questions:-• Question 1. Why are computers so

important in drug discovery?• Question 2. What roles are played by

computers in the drug discovery process?

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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IntroductionDrug design is a process which involves the identification of a compound that displays a biological profile and ends when the biological profile and chemical synthesis of the new chemical entity are optimizedDrug designing is otherwise known as rational drug design and it is a method of finding new medications based on the biological receptors and target molecules. It involves the designing of small molecules which is complementary to the biological receptor to which they bind and interact to cause the pharmacological actions

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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Modern method of drug designing is done with the aid of computers and hence the process is known as Computer Assisted/Aided Drug Design (CADD). It uses computational chemistry to study about the drugs and related biological active molecules. The major aim is to find whether the given molecule bind to the target and causes pharmacological actions or not. The basic steps involved in CADD are:

Hit identification using virtual screening.• Hit to lead optimization of affinity and selectivity.‐ ‐• Lead optimization of other pharmaceutical properties maintaining

affinity.

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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Case SummaryThis case study described the experience of the medical researchers engaged in drug discovery by showing how technology can benefit the business performance through the acquisition and application of knowledge. In order to success and survive in all areas of business including medical research, it is vital to facilitate access to knowledge, improving the quality and currency of knowledge as well as using that knowledge to improve the business processes.

It is challenging to develop new drugs because drug discovery process is so painstaking and complicated.Traditional methods were not very accurate or effective and depended too much on trial-and-error. However the processes of drug discovery have been changed by the development of new processes for visualizing and designing new drugs as well as the use of powerful computers and information technology.

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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Question 1. Why are computers so important in drug discovery?Computers are so important in drug discovery because:-i. Previously traditional methods of drug discovery rely on trial-and-error testing of chemical substances on cultured cells or animals, and matching the apparent effects to treatments.ii. The traditional drug discovery process are painstaking and complicated. It is take a lot of time and a lot of process and too much trial and error.iii. Drug development companies tried to speed up the process by creating huge libraries of potential compounds and using robots to quickly review hundreds of thousands of sample to see if any worked.

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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Continueiv. The researchers had no idea and not understand the “ key” or the “lock”.v. Scientists were used the powerful computers to analyze thousands of interference patterns.vi. Reseachers must find a custom molecule to fit that particular “lock”vii. The molecule must be able to bind to target, be synthesized and manufactured in large quantities, and be metabolized by body at just the right rate.

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

Overview of the X-ray Crystallographic Method

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ContinueSubsequently, researchers must find a custom molecule to fit that particular “lock”.This is because the molecule must be able to:-

i. Bind the targetii. Be synthesized and manufacture in large quantitiesiii. Be metabolized by the body at just the right rateThat is why computers are so important in the drug discovery process.Eventually, the high-powered computers help evaluate the structures and properties of molecules that are most likely to bind to that target and rapidly search database libraries of chemical structures in order to identify the most promising candidates.

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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Question 2. What roles are played by computers in the drug discovery process?In the drug discovery process computers played many roles such as:-i. In the field of medicine, drug discovery is the process by which new candidate medications are discovered.ii. The objective of drug design is to find a chemical compound that can fit to a specific cavity on a protein target both geometrically and chemically.iii. It is generally recognized that drug discovery and development are very time and resources consuming processes.

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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Continueiv. There is an ever growing effort to apply computational power to the combined chemical and biological space in order to streamline drug discovery, design, development and optimization.v. In biomedical arena, computer-aided is being utilized to expedite and facilitate hit identification, hit-to-lead selection, optimize the absorption, distribution, metabolism, excretion and toxicity profile and avoid safety issues.vi. The result is determination of specific receptors(targets).

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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Continuevii. In the modern era, computer-aided drug design (CADD) has considerably extended its range of applications, spanning almost all stages in the drug discovery pipeline, from target identification to lead discovery, from lead optimization to preclinical or clinical trials.viii. Drug researchers using structure-based design benefit from a new process of visualizing and modeling promising compounds at the molecular level.

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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ContinueBriefly, the IT plays an important role in drug discovery process by :-Computer --- Analyzing molecular structure

Database --- Organizing data about specific molecules And compounds

Softwares --- Visualizing and modeling molecules

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

Designing potential new drugs using computational approaches and chemical/biological experiments

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ConclusionThe drug designing softwares such as Insight II, Discovery Studio, Materials Studio, Accord, Prime and Jaguar are used for structure based drug designing and drug designing softwares such as Glide, Macro Model, Auto dock and Argus ‐lab are used for ligand based drug designing. In addition, structural based drug designing softwares are used for molecular modeling, protein modeling and gene sequence analysis. In case of ligand based drug designing softwares are mainly used for docking the ligand with target drug molecules. Therefore, these structure based and ligand based drug designing softwares have potential applications in the pharmaceutical or biotechnology field to design novel drugs. A computer needs software for its functions such as programs. This software makes our work simpler and faster. Various companies such as Accelrys, Schrodinger, Auto Dock and Argus Lab offering drug designing softwares

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083DESIGNING DRUG VIRTUALLY

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THANK YOU• PREPARED BY GROUP 13:

HAJI ZULKIFFLEE BIN HAJI SOFEE - P13D136PHAJI NASSERUDDIN BIN HAJI ABDUL JABAR - P13D142PCHONG MIN FATT - P13D154P

INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083

DESIGNING DRUG VIRTUALLY