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This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.

3D-QSAR --- pharmacophore modeling --- ligand-based model --- HDACs --- isoform-selective histone deacetylase inhibitors --- aminophenylbenzamide --- hERG toxicity --- drug discovery --- fingerprints --- machine learning --- deep learning --- gene expression signature --- drug repositioning approaches --- RNA expression regulation --- high-throughput virtual screening --- dual-target lead discovery --- neurodegenerative disorders --- Alzheimer’s disease --- dual mode of action --- multi-modal --- nicotinic acetylcholine receptor --- acetylcholinesterase --- molecular docking --- methotrexate --- drug resistance --- human dihydrofolate reductase --- virtual screening --- molecular dynamics simulation. --- epitope binning --- epitope mapping --- epitope prediction --- antibody:antigen interactions --- protein docking --- glycoprotein D (gD) --- herpes simplex virus fusion proteins --- Src inhibitors --- pharmacophore model --- molecular dynamics simulations --- in silico --- COX-2 inhibitors --- molecular modeling --- sodium–glucose co-transporters 2 --- FimH --- uropathogenic bacteria --- urinary tract infections --- diabetes --- drug-resistance mutations --- HIV-2 protease --- structural characterization --- induced structural deformations --- SARS-CoV-2 --- COVID-19 --- multiprotein inhibiting natural compounds --- MD simulation --- 3CL-Pro --- antivirals --- docking simulations --- drug repurposing --- consensus models --- binding space --- isomeric space --- MRP4 --- SNPs --- variants --- protein threading modeling --- molecular dynamics --- binding site --- hTSPO --- PK11195 --- cholesterol --- homology modeling --- molecular dynamics (MD) simulation --- carbon nanotubes --- Stone–Wales defects --- haeckelite defects --- doxorubicin encapsulation --- drug delivery system --- binding free energies --- noncovalent interactions --- main protease --- mutants --- inhibitors --- PF-00835231 --- Mycobacterium tuberculosis --- tuberculosis --- proteasome --- natural compounds --- multiscale --- multitargeting --- polypharmacology --- computational biology --- drug repositioning --- structural bioinformatics --- proteomic signature --- skin aging --- oxidative stress --- aging progression mechanism --- genome-wide genetic and epigenetic network (GWGEN) --- systems medicine design --- multiple-molecule drug --- immunoproteasome --- non-covalent inhibitors --- MD binding --- metadynamics --- induced-fit docking --- n/a --- Alzheimer's disease --- sodium-glucose co-transporters 2 --- Stone-Wales defects

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This book is a printed edition of the Special Issue entitled “Anticancer Agents: Design, Synthesis and Evaluation” that was published in Molecules. Two review articles and thirty research papers are included in the Special Issue. Three second-generation androgen receptor antagonists that have been approved by the U.S. FDA for the treatment of prostate cancer have been reviewed. Identification of mimics of protein partners as protein-protein interaction inhibitors via virtual screening has been summarized and discussed. Anticancer agents targeting various protein targets, including IGF-1R, Src, protein kinase, aromatase, HDAC, PARP, Toll-Like receptor, c-Met, PI3Kdelta, topoisomerase II, p53, and indoleamine 2,3-dioxygenase, have been explored. The analogs of three well-known tubulin-interacting natural products, paclitaxel, zampanolide, and colchicine, have been designed, synthesized, and evaluated. Several anticancer agents representing diverse chemical scaffolds were assessed in different kinds of cancer cell models. The capability of some anticancer agents to overcome the resistance to currently available drugs was also studied. In addition to looking into the in vitro ability of the anticancer agents to inhibit cancer cell proliferation, apoptosis, and cell cycle, in vivo antitumor efficacy in animal models and DFT were also investigated in some papers.

Medicine --- benzofurans --- chemical synthesis --- cytotoxic properties --- HeLa --- MOLT-4 --- K562 --- anticancer --- anti-neuroinflammation --- coumarin --- dihydroartemisinin --- flavonoids --- allene --- E-stereoselective --- regioselective --- anti-cancer activity --- cyanopyridone --- substituted pyridine --- pyridotriazine --- pyrazolopyridine --- thioxotriazopyridine --- anticancer activity --- HepG2 --- antitumor activity --- computational docking --- MDM2-p53 interaction --- xanthones --- yeast-based assays --- estrone derivatives --- hydrazine --- N-substituted pyrazoline --- anti-ovarian cancer --- topoisomerase II inhibitor --- kinase inhibitor --- antiproliferative agent --- urea --- synthesis --- antiproliferative activity --- apoptosis --- indoleamine 2,3-dioxygenase --- inhibitor --- anti-tumor --- immune modulation --- tryptophan metabolism --- taxoids --- βIII-tubulin --- P-glycoprotein --- drug resistance --- thiopene --- thienopyrimidinone --- thiazolidinone --- breast cancer --- benzofuran–pyrazole --- nanoparticles --- cytotoxic activity --- PARP-1 inhibition --- 3,6-dibromocarbazole --- 5-bromoindole --- carbazole --- actin --- migration --- Thienopyrimidine --- Pyrazole --- PI3Kα inhibitor --- quinazolin-4(3H)-one --- quinazolin-4(3H)-thione --- Schiff base --- antioxidant activity --- DFT study --- ortho-quinones --- beta-lapachone --- tanshione IIA --- PI3Ks --- PI3Kδ inhibitors --- 2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide --- anticancer agents --- protein–protein interactions --- virtual screening --- mimetics --- drug discovery --- bivalency --- polyvalency --- antitumor --- cell cycle --- ovarian cancer --- P-MAPA --- IL-12 --- TLR signaling --- inflammation --- chemoresistance --- 4-(pyridin-4-yloxy)benzamide --- 1,2,3-triazole --- c-Met --- natural product --- anticancer agent --- zampanolide --- Talazoparib --- PARP inhibitor --- prodrug --- o-nitro-benzyl --- photoactivatable protecting groups --- salinomycin --- overcoming drug resistance --- tumor specificity --- synergy --- 5-fluorouracil --- gemcitabine --- amides/esters --- colchicine analogs --- thiocolchicine --- colchiceine --- antimitotic agents --- hydrates --- dihydropyranoindole --- HDAC inhibitors --- neuroblastoma --- aromatase --- MCF-7 --- NIH3T3 --- benzimidazole --- triazolothiadiazine --- docking --- ADME --- organosilicon compounds --- SILA-409 (Alis-409) --- SILA-421 (Alis-421) --- multidrug resistance (MDR) reversal --- ABCB1 (P-glycoprotein) --- colon cancer --- colchicine amide --- colchicine sulfonamide --- tubulin inhibitors --- docking studies --- crystal structure --- PROTACs --- protein degradation --- IGF-1R --- Src --- protein kinase --- phenylpyrazolopyrimidine --- enzyme inhibition --- molecular simulation --- androgen receptor --- prostate cancer --- enzalutamide --- apalutamide --- darolutamide --- triple-negative breast cancer --- cytotoxicity --- chrysin analogues --- flavonoid --- anticancer compounds

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This book is a printed edition of the Special Issue entitled “Anticancer Agents: Design, Synthesis and Evaluation” that was published in Molecules. Two review articles and thirty research papers are included in the Special Issue. Three second-generation androgen receptor antagonists that have been approved by the U.S. FDA for the treatment of prostate cancer have been reviewed. Identification of mimics of protein partners as protein-protein interaction inhibitors via virtual screening has been summarized and discussed. Anticancer agents targeting various protein targets, including IGF-1R, Src, protein kinase, aromatase, HDAC, PARP, Toll-Like receptor, c-Met, PI3Kdelta, topoisomerase II, p53, and indoleamine 2,3-dioxygenase, have been explored. The analogs of three well-known tubulin-interacting natural products, paclitaxel, zampanolide, and colchicine, have been designed, synthesized, and evaluated. Several anticancer agents representing diverse chemical scaffolds were assessed in different kinds of cancer cell models. The capability of some anticancer agents to overcome the resistance to currently available drugs was also studied. In addition to looking into the in vitro ability of the anticancer agents to inhibit cancer cell proliferation, apoptosis, and cell cycle, in vivo antitumor efficacy in animal models and DFT were also investigated in some papers.

Medicine --- benzofurans --- chemical synthesis --- cytotoxic properties --- HeLa --- MOLT-4 --- K562 --- anticancer --- anti-neuroinflammation --- coumarin --- dihydroartemisinin --- flavonoids --- allene --- E-stereoselective --- regioselective --- anti-cancer activity --- cyanopyridone --- substituted pyridine --- pyridotriazine --- pyrazolopyridine --- thioxotriazopyridine --- anticancer activity --- HepG2 --- antitumor activity --- computational docking --- MDM2-p53 interaction --- xanthones --- yeast-based assays --- estrone derivatives --- hydrazine --- N-substituted pyrazoline --- anti-ovarian cancer --- topoisomerase II inhibitor --- kinase inhibitor --- antiproliferative agent --- urea --- synthesis --- antiproliferative activity --- apoptosis --- indoleamine 2,3-dioxygenase --- inhibitor --- anti-tumor --- immune modulation --- tryptophan metabolism --- taxoids --- βIII-tubulin --- P-glycoprotein --- drug resistance --- thiopene --- thienopyrimidinone --- thiazolidinone --- breast cancer --- benzofuran–pyrazole --- nanoparticles --- cytotoxic activity --- PARP-1 inhibition --- 3,6-dibromocarbazole --- 5-bromoindole --- carbazole --- actin --- migration --- Thienopyrimidine --- Pyrazole --- PI3Kα inhibitor --- quinazolin-4(3H)-one --- quinazolin-4(3H)-thione --- Schiff base --- antioxidant activity --- DFT study --- ortho-quinones --- beta-lapachone --- tanshione IIA --- PI3Ks --- PI3Kδ inhibitors --- 2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide --- anticancer agents --- protein–protein interactions --- virtual screening --- mimetics --- drug discovery --- bivalency --- polyvalency --- antitumor --- cell cycle --- ovarian cancer --- P-MAPA --- IL-12 --- TLR signaling --- inflammation --- chemoresistance --- 4-(pyridin-4-yloxy)benzamide --- 1,2,3-triazole --- c-Met --- natural product --- anticancer agent --- zampanolide --- Talazoparib --- PARP inhibitor --- prodrug --- o-nitro-benzyl --- photoactivatable protecting groups --- salinomycin --- overcoming drug resistance --- tumor specificity --- synergy --- 5-fluorouracil --- gemcitabine --- amides/esters --- colchicine analogs --- thiocolchicine --- colchiceine --- antimitotic agents --- hydrates --- dihydropyranoindole --- HDAC inhibitors --- neuroblastoma --- aromatase --- MCF-7 --- NIH3T3 --- benzimidazole --- triazolothiadiazine --- docking --- ADME --- organosilicon compounds --- SILA-409 (Alis-409) --- SILA-421 (Alis-421) --- multidrug resistance (MDR) reversal --- ABCB1 (P-glycoprotein) --- colon cancer --- colchicine amide --- colchicine sulfonamide --- tubulin inhibitors --- docking studies --- crystal structure --- PROTACs --- protein degradation --- IGF-1R --- Src --- protein kinase --- phenylpyrazolopyrimidine --- enzyme inhibition --- molecular simulation --- androgen receptor --- prostate cancer --- enzalutamide --- apalutamide --- darolutamide --- triple-negative breast cancer --- cytotoxicity --- chrysin analogues --- flavonoid --- anticancer compounds