Nizamuddin, ND; Ahad, HA; Devanna, N in [Nizamuddin, N. D.] Jawaharlal Nehru Technol Univ Anantapur JNTUA, Ananthapuramu 515001, Andhra Pradesh, India; [Ahad, Hindustan Abdul] Raghavendra Inst Pharmaceut Educ & Res RIPER, Dept Ind Pharm, Ananthapuramu 515721, Andhra Pradesh, India; [Devanna, Nayakanti] Jawaharlal Nehru Technol Univ Anantapu Oil Techno, Ananthapuramu 51500, Andhra Pradesh, India published Molecular Docking studies of N-Methyl- 2, 3 -Disubstituted Quinazolin-4-Ones Scaffold in 2020.0, Cited 22.0. Recommanded Product: 99-93-4. The Name is 4′-Hydroxyacetophenone. Through research, I have a further understanding and discovery of 99-93-4.
In recent days, synthesis of anticancer molecules having both low adverse effects and specific protein targeting are seldom. Synthesis of anticancer molecules having both low adverse effects and specific protein targeting is challenging. The main objective of our study was to develop molecules that can target activated protein kinase P38 alpha and activin receptor (ALK2) kinase for treating carcinoma. P38 alpha is involved in cell differentiation, apoptosis, and autophagy.Activin receptor (ALK2) kinase is responsible for mutations of cancerous cells. The synthesis of N-Methyl – 2, 3 -Disubstituted Quinazolin-4-Ones was carried out by refluxing of 1-methyl-2-(pyridinyl)-1,2-dihydro-4H-3,1-benzoxazin-4-one with 4-substituted phenyl-1,3-thiazol-2-amines. The molecular docking of 1-methyl-3-(4-substituted phenyl-1,3-thiazol-2-yl)2-(pyridin-3-yl)-2,3-dihydroquinazolin-4(1H)-one (5Da1-5Dk11) and 1-methyl-3-(4-substituted phenyl- 1,3-thiazol-2-yl)-2-(pyridin-4-yl)-2,3dihydroquinazolin-4(1H)-one (5Ea1-5Ek11) derivatives were carried out using Schrodinger Glide (version 2020_1) software. Twenty-two quinazoline-4-one derivatives were docked into selective P38 alpha and ACVR1 (ALK2) kinase with PDB code 3GC7, 6GI6. Based on the docking score, comparison between quinazolin-4-one derivatives, co-crystallized Ligands interaction was evaluated using 5-Fluorouracil as standard. Best activity was found in compounds 5Df6, 5Dd4, 5Ed4 and 5Ef6 with ACVR1 (ALK2) kinase with score of -8.223, -7.936, -8.123, 7.907 and 5Df6, 5Dh8, 5Eb2 and 5Ee5 with P38alpha with score of -7.19, -7.027, -6.698, -6.789 Kcal/mol against enzymes responsible for treatment for cancer compare with reference drug score -5.765 and -6.195. This study will help in the design and development of a drug that gives room for the synthesis of a new selective ACVR1 (ALK2) kinase and P38alpha enzyme inhibitor with predetermined affinity and activity of the compound.
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Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles