Overview of the ligand data preprocessing.

<p>In 1<sup>st</sup> step, 16 available were evaluated based upon the number of compounds being tested (Table. 2.) Most of these studies were observed to be limited to a low number of substances that inhibit the Transforming Growth Factor β/Smad3 pathway either through unknown mech...

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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Ubair Aziz (21485738) (author)
مؤلفون آخرون:	Ishrat Jabeen (1284885) (author)
منشور في:	2025
الموضوعات:	Biophysics Biochemistry Molecular Biology Pharmacology Cancer Infectious Diseases Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified major processes involved hydrogen bond analysis fibrotic diseases including atherosclerosis cardiovascular disease utilized dimeric inhibitors potent small inhibitors sm8 </ b sm19 )</ b sm1 </ b molecular dynamic simulations div >< p new binding site targeting tgfβ receptor generate binding hypothesis foxh1 binding site foxh1 binding inhibitors efficient inhibition site ascvd )</ p binding site foxh1 binding binding hypothesis smad3 inhibitors simulations revealed binding profile binding pattern various proof target toxicities studies lack selected compounds pubchem id protein complexes many drugs lead optimization hereby named focused effect diverse nature conformational space concept studies clinical trials ascvd ). 250 ns
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الوصف
الملخص:	<p>In 1<sup>st</sup> step, 16 available were evaluated based upon the number of compounds being tested (Table. 2.) Most of these studies were observed to be limited to a low number of substances that inhibit the Transforming Growth Factor β/Smad3 pathway either through unknown mechanisms or by inhibiting the TGFβ-Receptor. In 2<sup>nd</sup> step, the active compounds from the selected study (Pubchem ID: 630) were extracted. This data was then preprocessed as 3<sup>rd</sup> step by i) removing possible artifacts reported in the experiment ii) compounds with no Compound ID removed iii) small fragment with molecular weight below 200 removed iv) racemic compounds removed v) only structures with dimeric symmetry retained. Compounds that passed through each of these filters are mentioned in this step. In 4<sup>th</sup> step these 33 dimers were docked to Smad3 at Smad3-FoxH1 binding interface using MolDock algorithm.</p> <p>(TIFF)</p>

Overview of the ligand data preprocessing.

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