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They mostly use the computer to find the relative pattern between chemical features and physico-chemical properties. For example, Using atom-based calculation  -- > partition coefficient (log P) which tells you the cell permeability -- this is an important feature for drug development, especially for orally administered drugs. Absorption is affected by solubility and permeability. Lipophilicity -- a ratio of octanol solubility to aqueous solubility High-throughput screening started in 1989. The reason why they came up with the rule of 5 --  To reduce the failure rate during phase I development which concerns the safety To reduce poor solubility and permeability MW < 500 kDa LogP < 5 HbondDonor < 5 HbondAccept >10 If two parameters are out of range -- likely to be poor absorption and permeability Ref:  Prediction of Physicochemical Parameters by Atomic Contributions (doi: 10.1021/ci990307l ) Experimental and computational approaches to estimate solubility an...

  If else syntax # if statement for area if area > 15:     print("big place!") # if-else construct for room if room == "kit" :     print("looking around in the kitchen.") else :     print("looking around elsewhere.") # if-elif-else construct for area if area > 15 :     print("big place!") elif area >10:     print("medium size, nice!") else :     print("pretty small.") # Definition of dictionary europe = {'spain':'madrid', 'france':'paris', 'germany':'berlin',           'norway':'oslo', 'italy':'rome', 'poland':'warsaw', 'austria':'vienna' }            # Iterate over europe for key, value in europe.items():     print("the capital of "+key+" is "+value)

18/May/2017 -- infectious disease workshop ------ Aj.boonmee At the first beginning around 1980, there was the boom of antibiotics and   Evident based medicine in infectious disease The infectious disease; Host, environment and microorganism Aging pop, is the immunocompromised by itself and we have to be aware of this one Or even the cancer patient that receive immunosuppressive or even ppl who receive drug to relieve autoimmune disease, acquired immunodeficiency, hiv and non hiv, or synthetic organ that can cause infection..new modern technology. Resistant organism will be the big problem in the future...esp the drugs being used..., or even the microbes that not used to be the pathogen and becoming the pathogens bc the host health status change, like on immunosuppressive drug. NTM.. non tuberculous Mycobacterium The situation that she concerns is the resistant of TB, she suggested to sent culture in order to get the sensitivity result, she mention to treat he full stream and ...

Note: Bladder cancer therapy using a conformationally fluid tumoricidal peptide complex Doi: 10.1038/s41467-021-23748-y Overall Define a peptide-based molecular approach for targeting and killing tumor cells Evidence of its clinical application ( NCT03560479 ) Peptide -- > 39 residue showed to gain lethality for killing tumor cells by forming oleic acid complexes (alpha1-oleate) Using NMR to study the structural complex of alpha1-oleate Lipid core is surrounded by alpha-helical peptide motif Clinical trial Non-muscle invasive bladder cancer Shred tumor cells contain alpha1-oleate -- no side effects Treated tumor -- demonstrate apoptosis Toxicity comes from the folding status Formation of amorphous aggregates and amyloid fibrils Antimicrobial peptide the ability to destabilize lipid bilayers has been proposed to reside in the three dimensional conformation rather than the amino acid sequence Function of alpha-lactalbumin In its native state, the protein serves as a substrate specifie...

Note: Conversion of alpha-lactalbumin to a protein inducing apoptosis Doi: 10.1073/pnas.97.8.4221 Conversion to HAMLET (human a-lactalbumin made lethal to tumor cells) required partial unfolding of the protein and a specific fatty acid, C18:1, as a necessary cofactor. Identified the folding change and the fatty acid as two key elements that define HAMLET It may be speculated that molecules like HAMLET can aid in lowering the incidence of cancer in breast-fed children by purging of tumor cells from the gut of the neonate. The state of protein folding can determine the cellular function. The factor determines the folding; Amino acid sequence Thermodynamics force Kinetic of protein folding Higher-energy barriers between different conformations -- overcoming by chaperones Also have other systems which relieve the thermodynamics barrier Partially unfolded is stabilized by cofactor which is the fatty acid - to be specific oleic acid This paper can identify the cofactor (lipid - C18)  con...

Note: Apoptosis induced by a human milk protein Doi: 10.1073/pnas.92.17.8064 Overall Human milk is surprisingly beneficial for killing cancer cells. Analysis of this effect revealed that a component of milk in a particular physical state- multimeric a-lactalbumin -is a potent Ca2+-elevating and apoptosis-inducing agent with broad (selective in some extent) cytotoxic activity. Multimeric alpha lactabumin Killed  transformed cells Embryonic cells Lymphoid cells Not kill Mature epithelial cells Thus, they mentioned that human milk not only contain the ability to kill microbes but maintain the function of lymphocytes and epithelium (I think they mean to keep the balance between two populations -- lymphocytes and epithelial cells) Analysing the cytotoxic mechanism aids to design antitumor agents. From the experiments; they noticed that the components within the breast milk can change the morphology of transformed cells which look like apoptosis. Active component was later identified as ...