In-person meeting: Common area, exSISSA bldg, 2nd floor
and
 Zoom Meeting https://zoom.us/j/475819702
Meeting ID: 475-819-702
 
If you haven't registered for previous QLS zoom webinars, please contact qls@ictp.it to obtain the PASSWORD for this zoom meeting.
 

Traditionally, drug design and development is quite lengthy, costly, and a challenging process. On average, it takes about 12–15 years, costing $2.6 billion for a new drug to the approval stage [1]. The approval rate of new drugs to enter clinical market is only 12% [1]; unfortunately, some drugs are banned from clinical uses due to undesirable pharmacokinetic profiles. On the other hand,  natural products are safe and have served human life as medications for centuries. In Tanzania, a number of naturally derived compounds and extracts have been tested or used as potential remedies against many diseases including COVID-19. Understanding their mode of action is an important step in drug discovery and development. Recent advances in computational power and methods have accelerated the process of drug design, discovery, and development, by studying mode of action, pharmacological, biological, and pharmacokinetic properties of lead molecules before entering pre-clinical or clinical trials [2-4]. Computational approaches help in identifying molecules demonstrating both drug-like and undesirable properties at an early stage, hence reducing both time and cost related to drug development. In this talk, the application of different computational methods applied in the discovery of bioactive natural products will be discussed. First, the talk will discuss various classes of natural products and their biological activities. Then, different computational methods used in the study of natural products will be discussed. Finally, the discovery of potent anti-SARS-CoV-2 natural products currently in clinical trial will be highlighted, among others.

Reference
[1] Sullivan T (2019) A tough road: cost to develop one new drug is $2.6 billion; approval rate for drugs entering clinical development is less than 12%. Policy & Medicine.
[2] De Vivo M, Masetti M, Bottegoni G, Cavalli A (2016) Role of molecular dynamics and related methods in drug discovery. J Med Chem 59(9):4035–4061.
[3] Amaro RE, Schnaufer A, Interthal H, Hol W, Stuart KD, McCammon JA (2008) Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei. Proc Natl Acad Sci 105(45):17278–17283.
[4] Brooijmans N (2009) Docking methods, ligand design, and validating data sets in the structural genomic era. Structural Bioinformatics. Wiley, New York, NY, USA, pp 635–663.


*Please note: in-person attendance is allowed to visitors who have a EU Digital COVID Certificate, or are in possession of a negative rapid antigen test (within the previous 48 hours) or PCR test (within the previous 72 hours).