October 6 University Faculty of pharmacy Computer Aided Drug Design Unit

Transcription

1 October 6 University Faculty of pharmacy Computer Aided Drug Design Unit CADD@O6U.edu.eg CADD

2 Computer-Aided Drug Design Unit The development of new drugs is no longer a process of trial and error or strokes of luck in the field of research, it has become a delicate process depends mainly on the overlapping medical and pharmaceutical sciences and informatics. The explosive development of computer technology and methodologies to calculate molecular properties have increasingly made it possible to use computer techniques to aid the drug discovery process. Consequently, it was a principal professional requirement for to establish an educational and research CADD unit. Vision: The Computer Aided Drug Design & Molecular Modeling unit is committed to participate effectively in realizing the vision of Faculty of Pharmacy October 6 University. It is anticipated to be one of center of excellence, in the field of discovery and development of new, effective and safe medicines. Mission: Computer Aided Drug Design & Molecular Modeling unit in Faculty of Pharmacy October 6 University aims to apply and implement the newly approved software devoted for discovery and development of new effective and safe drugs. Its cardinal objective is to participate effectively in educational and research professional programs that will afford highly qualified pharmacists. Objectives: The establishment of the center aims basically the application and localization of technology as a prelude for establishment of technological services to achieve the following general objectives: 1- to contribute to the modernization and development of the educational process of the college through education and training of students in the field of drug design and development to afford a highly competent graduates.

3 2- Conduct training sessions for researchers and graduates in the field of computer-aided drug design. 3- Establishing an IT center for cooperation and mutual participation with community of pharmaceutical industry. 4- Enhancement and participation in the E-Learning facilities in the university. Unit management: Prof. Dr. Mahmoud Kohail (Unit President) Prof. Dr. Atef Tadros (Member) Prof. Dr. Nabawya Abdel Aziz (Member) Prof. Dr. Farghly A. Omar (Manager) Ass. Lect. Enas Taha (Member) Pharmacist Mohamed Attia (Member) CADD Unit Services 1) 2D and 3D structure building of Compounds. 2) Molecular Modeling & Simulations 3) Pharmacophore generation 4) Structure-Based Drug Design. 5) Medicinal Chemistry Applications. 6) QSAR studies. 7) Cheminformatics & (HTS) QSAR CADD Unit Facilities: A) The unit equipped with 30 computers

4 B) Several Molecular Modeling software are also available: 1- Molecular Operating environment (MOE) CADD program. Molecular Operating Environment (MOE) provides a suite of applications for manipulating and analyzing large collections of compounds. It is a fully integrated suite of computational chemistry, molecular modeling and informatics software for life science applications. The Molecular Database is a disk-based spreadsheet central to the manipulation and visualization of large collections of compounds. 2) Molsoft. An online free program for assessment of molecular properties and prediction of biological activity. 3) Molinspiration. An online CADD program for calculation and assessment of Drug-Likness parameters. Molinspiration offers broad range of cheminformatics software tools supporting molecule manipulation and processing. 4) ChemDraw. is the complete drawing tool of choice for chemists and biologists to create publication-ready, scientifically intelligent drawings for use in ELNs, databases and publications and for querying chemical databases, now including SciFinder.

5 Training courses The training Courses focused on implementation of the knowledge; understanding & practice of molecular modeling as essential requirement for CADD. The basis and common applications of molecular modeling methods shall be discussed so that the participants appreciate its usefulness in drug design and development. The courses afford brief review of molecular modeling aspects the including techniques of molecular mechanics; molecular dynamics simulations; ligand-docking and virtual screening methods. Objectives & ILO s: On Completing this course the trainees should be able show knowledge; understanding and practice of: 1) Communicate 2D & 3D chemical structures of drug molecules 2) Identify the most common software programs for molecular representation. 3) Recognize the possible patterns and models of drug action. 4) Assessment of molecular characteristics. 5) Essential aspects in protein chemistry. 6) Handling & identification of 2D & 3D structural characteristics of proteins. 7) Location identification of active sites of target proteins (receptors, enzymes, nucleic acid). 8) Practicing the essential aspects of molecular modeling e.g. Docking; alignment; simulation and pharmacophore search. Targeted trainee: All pharmacy and medical professionals interested in drug design and development: - Staff members; Researchers and Postgraduate students in fields of medicinal chemistry; biochemistry; Organic chemistry; pharmacognosy & Phytochemistry; Microbiology and pharmacology.

6 - Pharmacists and medicinal chemists in drug industry and research centers. - Pharmacy Students. The training courses achieved through 4 consecutive stages: (1) 2D&3D Molecular Graphics, Scope & Application: This involves visualization of drug molecules through application of computerized techniques in different graphic levels and represents essential skills for understanding molecular modeling. Objectives (ILO's): 1) Enable the trainers to communicate chemical structures. 2) Identify the most common software programs for molecular representation. 1) Use the main tools to create & manipulate structures. 2) How to assess important molecular characteristics using available 3) software programs. Scheduled Date: Fees & Registration:

7 (2) Drug-likeness Assessment, Significance &Applications Computational chemistry affords a wide array of tools and approaches for assessment of molecular diversity. Analysis of specific molecular parameters has been shown to be an important aspect in drug design. This training course affords an introducing knowledge for understanding drug-likeness parameters. Objectives (ILO's): 1) Identify the basic aspects of drug-likeness assessment programs (molsoft, molinspiration ect.). 2) Practical application for assessment of compliance of compounds to 3) lipinski s rule. 4) Assessment of some molecular properties: TPSA; logp; NRTB. 5) Bioactivity score & Drug-likeness score. Scheduled Date: Fees & Registration: ============================================= (3) Protein Data Bank; Bioinformations & Drug Bank Trainee: all pharmacy and medical professionals interested in drug discovery & developments aspects. Involving: Objectives (ILO's): Affording basic knowledge & understating with respect to: 1) Essential aspects in protein chemistry. 2) Handling & identification of 2D & 3D structural characteristics of proteins.

8 3) Location identification of active sites of target proteins (receptors, enzymes, nucleic acid). Scheduled Date: Fees & Registration: (4) Molecular Docking this involves a composite program that offer different training as aspects including: 1) Introduction to CADD; the basic aspects & essential knowledge of structure based drug design & ligand-based drug design. 2) Molecular docking tool in drug discovery involving basics of docking of small molecules. 3) Pharmacophore generation & identification involving aspects of rigid & flexible alignments. 4) QSAR in drug design. Objectives (ILO's): The knowledge & understanding practical and professional aspects of: 1. Identification of the approach & models of drugs 2. Practicing the docking process & its application in lead generation & optimization. 3. Pharmacophore search, assignment & activity profiling. 4. QSAR studies & their application in lead generation & optimization. 5. Case studies. Scheduled Date: Fees & Registration: