Adepu KK, Bhandari D, Anishkin A, Adams SH, Chintapalli SV. Myoglobin-Pyruvate Interactions: Binding Thermodynamics, Structure-Function Relationships, and Impact on Oxygen Release Kinetics. Int J Mol Sci. 2022 Aug 06; 23(15).

Zhang L, Moccia M, Briggs DC, Bharate JB, Lakkaniga NR, Knowles P, Yan W, Tran P, Kharbanda A, Wang X, Leung YK, Frett B, Santoro M, McDonald NQ, Carlomagno F, Li HY. Discovery of N-Trisubstituted Pyrimidine Derivatives as Type I RET and RET Gatekeeper Mutant Inhibitors with a Novel Kinase Binding Pose. J Med Chem. 2022 01 27; 65(2):1536-1551.

Yan NL, Nair R, Chu A, Wilson IA, Johnson KA, Morgan GJ, Kelly JW. Amyloidogenic immunoglobulin light chain kinetic stabilizers comprising a simple urea linker module reveal a novel binding sub-site. Bioorg Med Chem Lett. 2022 03 15; 60:128571.

Pal P, Thummuri D, Lv D, Liu X, Zhang P, Hu W, Poddar SK, Hua N, Khan S, Yuan Y, Zhang X, Zhou D, Zheng G. Discovery of a Novel BCL-XL PROTAC Degrader with Enhanced BCL-2 Inhibition. J Med Chem. 2021 10 14; 64(19):14230-14246.

Zhang L, Lakkaniga NR, Bharate JB, Mcconnell N, Wang X, Kharbanda A, Leung YK, Frett B, Shah NP, Li HY. Discovery of imidazo[1,2-a]pyridine-thiophene derivatives as FLT3 and FLT3 mutants inhibitors for acute myeloid leukemia through structure-based optimization of an NEK2 inhibitor. Eur J Med Chem. 2021 Dec 05; 225:113776.

Kharbanda A, Tran P, Zhang L, Leung YK, Li HY, Frett B. Discovery of 4-aminoquinolines as highly selective TGFßR1 inhibitors with an attenuated MAP4K4 profile for potential applications in immuno-oncology. Eur J Med Chem. 2021 Dec 05; 225:113763.

Muecksch F, Weisblum Y, Barnes CO, Schmidt F, Schaefer-Babajew D, Wang Z, C Lorenzi JC, Flyak AI, DeLaitsch AT, Huey-Tubman KE, Hou S, Schiffer CA, Gaebler C, Da Silva J, Poston D, Finkin S, Cho A, Cipolla M, Oliveira TY, Millard KG, Ramos V, Gazumyan A, Rutkowska M, Caskey M, Nussenzweig MC, Bjorkman PJ, Hatziioannou T, Bieniasz PD. Affinity maturation of SARS-CoV-2 neutralizing antibodies confers potency, breadth, and resilience to viral escape mutations. Immunity. 2021 08 10; 54(8):1853-1868.e7.

Bowroju SK, Penthala NR, Lakkaniga NR, Balasubramaniam M, Ayyadevara S, Shmookler Reis RJ, Crooks PA. Novel hydroxybenzylamine-deoxyvasicinone hybrids as anticholinesterase therapeutics for Alzheimer's disease. Bioorg Med Chem. 2021 09 01; 45:116311.

Cui H, Carlson AS, Schleiff MA, Divakaran A, Johnson JA, Buchholz CR, Zahid H, Vail NR, Shi K, Aihara H, Harki DA, Miller GP, Topczewski JJ, Pomerantz WCK. 4-Methyl-1,2,3-Triazoles as N-Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity. J Med Chem. 2021 07 22; 64(14):10497-10511.

Penthala NR, Balasubramaniam M, Dachavaram SS, Morris EJ, Bhat-Nakshatri P, Ponder J, Jordan CT, Nakshatri H, Crooks PA. Antitumor properties of novel sesquiterpene lactone analogs as NF?B inhibitors that bind to the IKKß ubiquitin-like domain (ULD). Eur J Med Chem. 2021 Nov 15; 224:113675.

Kharbanda A, Zhang L, Saha D, Tran P, Xu K, Li MO, Leung YK, Frett B, Li HY. Discovery and biological evaluation of phthalazines as novel non-kinase TGFß pathway inhibitors. Eur J Med Chem. 2021 Nov 05; 223:113660.

Vyskocil S, Cardin D, Ciavarri J, Conlon J, Cullis C, England D, Gershman R, Gigstad K, Gipson K, Gould A, Greenspan P, Griffin R, Gulavita N, Harrison S, Hu Z, Hu Y, Hata A, Huang J, Huang SC, Janowick D, Jones M, Kolev V, Langston SP, Lee HM, Li G, Lok D, Ma L, Mai D, Malley J, Matsuda A, Mizutani H, Mizutani M, Molchanova N, Nunes E, Pusalkar S, Renou C, Rowland S, Sato Y, Shaw M, Shen L, Shi Z, Skene R, Soucy F, Stroud S, Xu H, Xu T, Abu-Yousif AO, Zhang J. Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route. J Med Chem. 2021 05 27; 64(10):6902-6923.

Fulo HF, Shoeib A, Cabanlong CV, Williams AH, Zhan CG, Prather PL, Dudley GB. Synthesis, Molecular Pharmacology, and Structure-Activity Relationships of 3-(Indanoyl)indoles as Selective Cannabinoid Type 2 Receptor Antagonists. J Med Chem. 2021 05 13; 64(9):6381-6396.

Saha D, Ryan KR, Lakkaniga NR, Smith EL, Frett B. Pyrazoloadenine Inhibitors of the RET Lung Cancer Oncoprotein Discovered by a Fragment Optimization Approach. ChemMedChem. 2021 05 18; 16(10):1605-1608.

Brosey CA, Houl JH, Katsonis P, Balapiti-Modarage LPF, Bommagani S, Arvai A, Moiani D, Bacolla A, Link T, Warden LS, Lichtarge O, Jones DE, Ahmed Z, Tainer JA. Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors. Prog Biophys Mol Biol. 2021 08; 163:171-186.

Yan W, Zhang L, Lv F, Moccia M, Carlomagno F, Landry C, Santoro M, Gosselet F, Frett B, Li HY. Discovery of pyrazolo-thieno[3,2-d]pyrimidinylamino-phenyl acetamides as type-II pan-tropomyosin receptor kinase (TRK) inhibitors: Design, synthesis, and biological evaluation. Eur J Med Chem. 2021 Apr 15; 216:113265.

Klejborowska G, Urbaniak A, Maj E, Wietrzyk J, Moshari M, Preto J, Tuszynski JA, Chambers TC, Huczynski A. Synthesis, anticancer activity and molecular docking studies of N-deacetylthiocolchicine and 4-iodo-N-deacetylthiocolchicine derivatives. Bioorg Med Chem. 2021 02 15; 32:116014.

Edwards AD, Marecki JC, Byrd AK, Gao J, Raney KD. G-Quadruplex loops regulate PARP-1 enzymatic activation. Nucleic Acids Res. 2021 01 11; 49(1):416-431.

Roy T, Boateng ST, Banang-Mbeumi S, Singh PK, Basnet P, Chamcheu RN, Ladu F, Chauvin I, Spiegelman VS, Hill RA, Kousoulas KG, Nagalo BM, Walker AL, Fotie J, Murru S, Sechi M, Chamcheu JC. Synthesis, inverse docking-assisted identification and in vitro biological characterization of Flavonol-based analogs of fisetin as c-Kit, CDK2 and mTOR inhibitors against melanoma and non-melanoma skin cancers. Bioorg Chem. 2021 02; 107:104595.

Gujarathi S, Zafar MK, Liu X, Eoff RL, Zheng G. A Facile Semisynthesis and Evaluation of Garcinoic Acid and Its Analogs for the Inhibition of Human DNA Polymerase ß. Molecules. 2020 Dec 11; 25(24).

Porras G, Chassagne F, Lyles JT, Marquez L, Dettweiler M, Salam AM, Samarakoon T, Shabih S, Farrokhi DR, Quave CL. Ethnobotany and the Role of Plant Natural Products in Antibiotic Drug Discovery. Chem Rev. 2021 03 24; 121(6):3495-3560.

Penthala NR, Shoeib A, Dachavaram SS, Cabanlong CV, Yang J, Zhan CG, Prather PL, Crooks PA. 7-Azaindolequinuclidinones (7-AIQD): A novel class of cannabinoid 1 (CB1) and cannabinoid 2 (CB2) receptor ligands. Bioorg Med Chem Lett. 2020 11 15; 30(22):127501.

Lakkaniga NR, Zhang L, Belachew B, Gunaganti N, Frett B, Li HY. Discovery of SP-96, the first non-ATP-competitive Aurora Kinase B inhibitor, for reduced myelosuppression. Eur J Med Chem. 2020 Oct 01; 203:112589.

Xu J, Tan HB, Zhang YJ, Tang DY, Zhan F, Li HY, Chen ZZ, Xu ZG. Catalyst-Free One-Pot Synthesis of Densely Substituted Pyrazole-Pyrazines as Anti-Colorectal Cancer Agents. Sci Rep. 2020 06 09; 10(1):9281.

Zhang X, He Y, Zhang P, Budamagunta V, Lv D, Thummuri D, Yang Y, Pei J, Yuan Y, Zhou D, Zheng G. Discovery of IAP-recruiting BCL-XL PROTACs as potent degraders across multiple cancer cell lines. Eur J Med Chem. 2020 Aug 01; 199:112397.

Chen J, Lin Z, Barrett L, Dai L, Qin Z. Identification of new therapeutic targets and natural compounds against diffuse intrinsic pontine glioma (DIPG). Bioorg Chem. 2020 06; 99:103847.

Liu X, Gao Z, Fu Q, Song L, Zhang P, Zhang X, Hendrickson H, Crooks PA, Zhou D, Zheng G. Deuteration of the farnesyl terminal methyl groups of d-tocotrienol and its effects on the metabolic stability and ability of inducing G-CSF production. Bioorg Med Chem. 2020 06 01; 28(11):115498.

Zhang X, Thummuri D, Liu X, Hu W, Zhang P, Khan S, Yuan Y, Zhou D, Zheng G. Discovery of PROTAC BCL-XL degraders as potent anticancer agents with low on-target platelet toxicity. Eur J Med Chem. 2020 Apr 15; 192:112186.

Czerwonka D, Urbaniak A, Sobczak S, Piña-Oviedo S, Chambers TC, Antoszczak M, Huczynski A. Synthesis and Anticancer Activity of Tertiary Amides of Salinomycin and Their C20-oxo Analogues. ChemMedChem. 2020 01 17; 15(2):236-246.

Soldovieri MV, Ambrosino P, Mosca I, Miceli F, Franco C, Canzoniero LMT, Kline-Fath B, Cooper EC, Venkatesan C, Taglialatela M. Epileptic Encephalopathy In A Patient With A Novel Variant In The Kv7.2 S2 Transmembrane Segment: Clinical, Genetic, and Functional Features. Int J Mol Sci. 2019 Jul 10; 20(14).

Lee T, Christov PP, Shaw S, Tarr JC, Zhao B, Veerasamy N, Jeon KO, Mills JJ, Bian Z, Sensintaffar JL, Arnold AL, Fogarty SA, Perry E, Ramsey HE, Cook RS, Hollingshead M, Davis Millin M, Lee KM, Koss B, Budhraja A, Opferman JT, Kim K, Arteaga CL, Moore WJ, Olejniczak ET, Savona MR, Fesik SW. Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer. J Med Chem. 2019 04 25; 62(8):3971-3988.

Tait Wojno ED, Hunter CA, Stumhofer JS. The Immunobiology of the Interleukin-12 Family: Room for Discovery. Immunity. 2019 04 16; 50(4):851-870.

Chen YZ, Klöditz K, Lee ES, Nguyen DP, Yuan Q, Johnson J, Lee-Yow Y, Hall A, Mitani S, Xia NS, Fadeel B, Xue D. Structure and function analysis of the C. elegans aminophospholipid translocase TAT-1. J Cell Sci. 2019 02 28; 132(5).

Marecki JC, Aarattuthodiyil S, Byrd AK, Penthala NR, Crooks PA, Raney KD. N-Naphthoyl-substituted indole thio-barbituric acid analogs inhibit the helicase activity of the hepatitis C virus NS3. Bioorg Med Chem Lett. 2019 02 01; 29(3):430-434.

Lee NR, Gujarathi S, Bommagani S, Siripurapu K, Zheng G, Dwoskin LP. Muscarinic agonist, (±)-quinuclidin-3-yl-(4-fluorophenethyl)(phenyl)carbamate: High affinity, but low subtype selectivity for human M1 - M5 muscarinic acetylcholine receptors. Bioorg Med Chem Lett. 2019 02 01; 29(3):471-476.

Chen ZZ, Li SQ, Zhang YJ, Tang DY, Meng JP, Lei J, Li HY, Xu ZG. Synthesis of Pyridodiindoles with Anticancer Activity by a Three-Component Cascade Condensation. Org Lett. 2018 12 21; 20(24):7811-7815.

Bommagani S, Penthala NR, Balasubramaniam M, Kuravi S, Caldas-Lopes E, Guzman ML, Balusu R, Crooks PA. A novel tetrazole analogue of resveratrol is a potent anticancer agent. Bioorg Med Chem Lett. 2019 01 15; 29(2):172-178.

Dix SR, Owen HJ, Sun R, Ahmad A, Shastri S, Spiewak HL, Mosby DJ, Harris MJ, Batters SL, Brooker TA, Tzokov SB, Sedelnikova SE, Baker PJ, Bullough PA, Rice DW, Thomas MS. Structural insights into the function of type VI secretion system TssA subunits. Nat Commun. 2018 11 12; 9(1):4765.

Janganati V, Ponder J, Balasubramaniam M, Bhat-Nakshatri P, Bar EE, Nakshatri H, Jordan CT, Crooks PA. MMB triazole analogs are potent NF-?B inhibitors and anti-cancer agents against both hematological and solid tumor cells. Eur J Med Chem. 2018 Sep 05; 157:562-581.

Barnette DA, Davis MA, Dang NL, Pidugu AS, Hughes T, Swamidass SJ, Boysen G, Miller GP. Lamisil (terbinafine) toxicity: Determining pathways to bioactivation through computational and experimental approaches. Biochem Pharmacol. 2018 10; 156:10-21.

Zakeyah AA, Whitt J, Duke C, Gilmore DF, Meeker DG, Smeltzer MS, Alam MA. Synthesis and antimicrobial studies of hydrazone derivatives of 4-[3-(2,4-difluorophenyl)-4-formyl-1H-pyrazol-1-yl]benzoic acid and 4-[3-(3,4-difluorophenyl)-4-formyl-1H-pyrazol-1-yl]benzoic acid. Bioorg Med Chem Lett. 2018 09 15; 28(17):2914-2919.

Liu X, Wang Y, Zhang X, Gao Z, Zhang S, Shi P, Zhang X, Song L, Hendrickson H, Zhou D, Zheng G. Senolytic activity of piperlongumine analogues: Synthesis and biological evaluation. Bioorg Med Chem. 2018 08 07; 26(14):3925-3938.

He LJ, Yang DL, Li SQ, Zhang YJ, Tang Y, Lei J, Frett B, Lin HK, Li HY, Chen ZZ, Xu ZG. Facile construction of fused benzimidazole-isoquinolinones that induce cell-cycle arrest and apoptosis in colorectal cancer cells. Bioorg Med Chem. 2018 08 07; 26(14):3899-3908.

Leiva R, Phillips MB, Turcu AL, Gratacòs-Batlle E, León-García L, Sureda FX, Soto D, Johnson JW, Vázquez S. Pharmacological and Electrophysiological Characterization of Novel NMDA Receptor Antagonists. ACS Chem Neurosci. 2018 11 21; 9(11):2722-2730.

Slavov SH, Stoyanova-Slavova I, Mattes W, Beger RD, Brüschweiler BJ. Computational identification of structural factors affecting the mutagenic potential of aromatic amines: study design and experimental validation. Arch Toxicol. 2018 07; 92(7):2369-2384.

Gokulan K, Khare S, Cerniglia CE, Foley SL, Varughese KI. Structure and Inhibitor Specificity of L,D-Transpeptidase (LdtMt2) from Mycobacterium tuberculosis and Antibiotic Resistance: Calcium Binding Promotes Dimer Formation. AAPS J. 2018 03 09; 20(2):44.

Rama Krishna B, Thummuri D, Naidu VGM, Ramakrishna S, Venkata Mallavadhani U. Synthesis of some novel orcinol based coumarin triazole hybrids with capabilities to inhibit RANKL-induced osteoclastogenesis through NF-?B signaling pathway. Bioorg Chem. 2018 08; 78:94-102.

Bharate JB, McConnell N, Naresh G, Zhang L, Lakkaniga NR, Ding L, Shah NP, Frett B, Li HY. Rational Design, Synthesis and Biological Evaluation of Pyrimidine-4,6-diamine derivatives as Type-II inhibitors of FLT3 Selective Against c-KIT. Sci Rep. 2018 02 27; 8(1):3722.

Lee NR, Zheng G, Crooks PA, Bardo MT, Dwoskin LP. New Scaffold for Lead Compounds to Treat Methamphetamine Use Disorders. AAPS J. 2018 02 09; 20(2):29.

Renshaw H, Vargas-Muñiz JM, Juvvadi PR, Richards AD, Waitt G, Soderblom EJ, Moseley MA, Steinbach WJ. The tail domain of the Aspergillus fumigatus class V myosin MyoE orchestrates septal localization and hyphal growth. J Cell Sci. 2018 02 07; 131(3).

Williams DK, Markwalder JA, Balog AJ, Chen B, Chen L, Donnell J, Haque L, Hart AC, Mandal SK, Nation A, Shan W, Vite GD, Covello K, Hunt JT, Jure-Kunkel MN, Seitz SP. Development of a series of novel o-phenylenediamine-based indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors. Bioorg Med Chem Lett. 2018 02 15; 28(4):732-736.

Khan MA, Zafaryab M, Mehdi SH, Ahmad I, Rizvi MMA. Physicochemical Characterization of Curcumin Loaded Chitosan Nanoparticles: Implications in Cervical Cancer. Anticancer Agents Med Chem. 2018; 18(8):1131-1137.

Madadi NR, Penthala NR, Ketkar A, Eoff RL, Trujullo-Alonso V, Guzman ML, Crooks PA. Synthesis and Evaluation of 2-Naphthaleno trans-Stilbenes and Cyanostilbenes as Anticancer Agents. Anticancer Agents Med Chem. 2018; 18(4):556-564.

Moon SH, Zhang X, Zheng G, Meeker DG, Smeltzer MS, Huang E. Novel Linear Lipopeptide Paenipeptins with Potential for Eradicating Biofilms and Sensitizing Gram-Negative Bacteria to Rifampicin and Clarithromycin. J Med Chem. 2017 12 14; 60(23):9630-9640.

Patel H, Kumar AK, Shah A. Purification and characterization of novel bi-functional GH3 family ß-xylosidase/ß-glucosidase from Aspergillus niger ADH-11. Int J Biol Macromol. 2018 Apr 01; 109:1260-1269.

Chen W, Druzak SA, Wang Y, Josephson CD, Hoffmeister KM, Ware J, Li R. Refrigeration-Induced Binding of von Willebrand Factor Facilitates Fast Clearance of Refrigerated Platelets. Arterioscler Thromb Vasc Biol. 2017 12; 37(12):2271-2279.

Hankosky ER, Joolakanti SR, Nickell JR, Janganati V, Dwoskin LP, Crooks PA. Fluoroethoxy-1,4-diphenethylpiperidine and piperazine derivatives: Potent and selective inhibitors of [3H]dopamine uptake at the vesicular monoamine transporter-2. Bioorg Med Chem Lett. 2017 12 15; 27(24):5467-5472.

Howes TRL, Sallmyr A, Brooks R, Greco GE, Jones DE, Matsumoto Y, Tomkinson AE. Structure-activity relationships among DNA ligase inhibitors: Characterization of a selective uncompetitive DNA ligase I inhibitor. DNA Repair (Amst). 2017 12; 60:29-39.

Stepan AF, Claffey MM, Reese MR, Balan G, Barreiro G, Barricklow J, Bohanon MJ, Boscoe BP, Cappon GD, Chenard LK, Cianfrogna J, Chen L, Coffman KJ, Drozda SE, Dunetz JR, Ghosh S, Hou X, Houle C, Karki K, Lazzaro JT, Mancuso JY, Marcek JM, Miller EL, Moen MA, O'Neil S, Sakurada I, Skaddan M, Parikh V, Smith DL, Trapa P, Tuttle JB, Verhoest PR, Walker DP, Won A, Wright AS, Whritenour J, Zasadny K, Zaleska MM, Zhang L, Shaffer CL. Discovery and Characterization of (R)-6-Neopentyl-2-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4(9H)-one (PF-06462894), an Alkyne-Lacking Metabotropic Glutamate Receptor 5 Negative Allosteric Modulator Profiled in both Rat and Nonhuman Primates. J Med Chem. 2017 09 28; 60(18):7764-7780.

Morgan RA, Beck KR, Nixon M, Homer NZM, Crawford AA, Melchers D, Houtman R, Meijer OC, Stomby A, Anderson AJ, Upreti R, Stimson RH, Olsson T, Michoel T, Cohain A, Ruusalepp A, Schadt EE, Björkegren JLM, Andrew R, Kenyon CJ, Hadoke PWF, Odermatt A, Keen JA, Walker BR. Carbonyl reductase 1 catalyzes 20ß-reduction of glucocorticoids, modulating receptor activation and metabolic complications of obesity. Sci Rep. 2017 09 06; 7(1):10633.

Bourdo SE, Al Faouri R, Sleezer R, Nima ZA, Lafont A, Chhetri BP, Benamara M, Martin B, Salamo GJ, Biris AS. Physicochemical characteristics of pristine and functionalized graphene. J Appl Toxicol. 2017 Nov; 37(11):1288-1296.

Barnette DA, Johnson BP, Pouncey DL, Nshimiyimana R, Desrochers LP, Goodwin TE, Miller GP. Stereospecific Metabolism of R- and S-Warfarin by Human Hepatic Cytosolic Reductases. Drug Metab Dispos. 2017 09; 45(9):1000-1007.

Bae N, Viviano M, Su X, Lv J, Cheng D, Sagum C, Castellano S, Bai X, Johnson C, Khalil MI, Shen J, Chen K, Li H, Sbardella G, Bedford MT. Developing Spindlin1 small-molecule inhibitors by using protein microarrays. Nat Chem Biol. 2017 Jul; 13(7):750-756.

Bommagani S, Ponder J, Penthala NR, Janganati V, Jordan CT, Borrelli MJ, Crooks PA. Indole carboxylic acid esters of melampomagnolide B are potent anticancer agents against both hematological and solid tumor cells. Eur J Med Chem. 2017 Aug 18; 136:393-405.

Al Faouri R, Henry R, Biris AS, Sleezer R, Salamo GJ. Adhesive force between graphene nanoscale flakes and living biological cells. J Appl Toxicol. 2017 Nov; 37(11):1346-1353.

Urbaniak A, Delgado M, Kacprzak K, Chambers TC. Activity of resveratrol triesters against primary acute lymphoblastic leukemia cells. Bioorg Med Chem Lett. 2017 06 15; 27(12):2766-2770.

Koyama M, Shirahata T, Hirashima R, Kobayashi Y, Itoh T, Fujiwara R. Inhibition of UDP-glucuronosyltransferase (UGT)-mediated glycyrrhetinic acid 3-O-glucuronidation by polyphenols and triterpenoids. Drug Metab Pharmacokinet. 2017 Aug; 32(4):218-223.

Xiao H, Qi R, Li T, Awuah SG, Zheng Y, Wei W, Kang X, Song H, Wang Y, Yu Y, Bird MA, Jing X, Yaffe MB, Birrer MJ, Ghoroghchian PP. Maximizing Synergistic Activity When Combining RNAi and Platinum-Based Anticancer Agents. J Am Chem Soc. 2017 03 01; 139(8):3033-3044.

Allison D, Delancey E, Ramey H, Williams C, Alsharif ZA, Al-Khattabi H, Ontko A, Gilmore D, Alam MA. Synthesis and antimicrobial studies of novel derivatives of 4-(4-formyl-3-phenyl-1H-pyrazol-1-yl)benzoic acid as potent anti-Acinetobacter baumannii agents. Bioorg Med Chem Lett. 2017 02 01; 27(3):387-392.

Albayati ZAF, Janganati V, Chen Z, Ponder J, Breen PJ, Jordan CT, Crooks PA. Identification of a melampomagnolide B analog as a potential lead molecule for treatment of acute myelogenous leukemia. Bioorg Med Chem. 2017 02 01; 25(3):1235-1241.

Yadav S, Storrie B. The cellular basis of platelet secretion: Emerging structure/function relationships. Platelets. 2017 Mar; 28(2):108-118.

Xi JB, Fang YF, Frett B, Zhu ML, Zhu T, Kong YN, Guan FJ, Zhao Y, Zhang XW, Li HY, Ma ML, Hu W. Structure-based design and synthesis of imidazo[1,2-a]pyridine derivatives as novel and potent Nek2 inhibitors with in vitro and in vivo antitumor activities. Eur J Med Chem. 2017 Jan 27; 126:1083-1106.

Penthala NR, Janganati V, Alpe TL, Apana SM, Berridge MS, Crooks PA, Borrelli MJ. N-[11CH3]Dimethylaminoparthenolide (DMAPT) uptake into orthotopic 9LSF glioblastoma tumors in the rat. Bioorg Med Chem Lett. 2016 12 15; 26(24):5883-5886.

Slavov SH, Beger RD. Rigorous 3-dimensional spectral data activity relationship approach modeling strategy for ToxCast estrogen receptor data classification, validation, and feature extraction. Environ Toxicol Chem. 2017 03; 36(3):823-830.

Majeed W, Bourdo S, Petibone DM, Saini V, Vang KB, Nima ZA, Alghazali KM, Darrigues E, Ghosh A, Watanabe F, Casciano D, Ali SF, Biris AS. The role of surface chemistry in the cytotoxicity profile of graphene. J Appl Toxicol. 2017 04; 37(4):462-470.

Koziol-White CJ, Yoo EJ, Cao G, Zhang J, Papanikolaou E, Pushkarsky I, Andrews A, Himes BE, Damoiseaux RD, Liggett SB, Di Carlo D, Kurten RC, Panettieri RA. Inhibition of PI3K promotes dilation of human small airways in a rho kinase-dependent manner. Br J Pharmacol. 2016 09; 173(18):2726-38.

Senwar KR, Reddy TS, Thummuri D, Sharma P, Bharghava SK, Naidu VG, Shankaraiah N. Design and synthesis of 4'-O-alkylamino-tethered-benzylideneindolin-2-ones as potent cytotoxic and apoptosis inducing agents. Bioorg Med Chem Lett. 2016 08 15; 26(16):4061-9.

Nickell JR, Culver JP, Janganati V, Zheng G, Dwoskin LP, Crooks PA. 1,4-Diphenalkylpiperidines: A new scaffold for the design of potent inhibitors of the vesicular monoamine transporter-2. Bioorg Med Chem Lett. 2016 07 01; 26(13):2997-3000.

Joolakanti SR, Nickell JR, Janganati V, Zheng G, Dwoskin LP, Crooks PA. Lobelane analogues containing 4-hydroxy and 4-(2-fluoroethoxy) aromatic substituents: Potent and selective inhibitors of [(3)H]dopamine uptake at the vesicular monoamine transporter-2. Bioorg Med Chem Lett. 2016 05 15; 26(10):2422-2427.

Giebel NL, Shadley JD, McCarver DG, Dorko K, Gramignoli R, Strom SC, Yan K, Simpson PM, Hines RN. Role of Chromatin Structural Changes in Regulating Human CYP3A Ontogeny. Drug Metab Dispos. 2016 07; 44(7):1027-37.

van der Watt PJ, Chi A, Stelma T, Stowell C, Strydom E, Carden S, Angus L, Hadley K, Lang D, Wei W, Birrer MJ, Trent JO, Leaner VD. Targeting the Nuclear Import Receptor Kpnß1 as an Anticancer Therapeutic. Mol Cancer Ther. 2016 04; 15(4):560-73.

Liang X, Syed AK, Russell SR, Ware J, Li R. Dimerization of glycoprotein Iba is not sufficient to induce platelet clearance. J Thromb Haemost. 2016 Feb; 14(2):381-6.

Bostian AC, Maddukuri L, Reed MR, Savenka T, Hartman JH, Davis L, Pouncey DL, Miller GP, Eoff RL. Kynurenine Signaling Increases DNA Polymerase Kappa Expression and Promotes Genomic Instability in Glioblastoma Cells. Chem Res Toxicol. 2016 Jan 19; 29(1):101-8.

Thakkar S, Wang X, Khaidakov M, Dai Y, Gokulan K, Mehta JL, Varughese KI. Structure-based Design Targeted at LOX-1, a Receptor for Oxidized Low-Density Lipoprotein. Sci Rep. 2015 Nov 18; 5:16740.

Janganati V, Ponder J, Jordan CT, Borrelli MJ, Penthala NR, Crooks PA. Dimers of Melampomagnolide B Exhibit Potent Anticancer Activity against Hematological and Solid Tumor Cells. J Med Chem. 2015 Nov 25; 58(22):8896-906.

Wang W, Qin Z, Zhu D, Wei Y, Li S, Duan L. Synthesis, Bioactivity Evaluation, and Toxicity Assessment of Novel Salicylanilide Ester Derivatives as Cercaricides against Schistosoma japonicum and Molluscicides against Oncomelania hupensis. Antimicrob Agents Chemother. 2016 01; 60(1):323-31.

Madadi NR, Penthala NR, Howk K, Ketkar A, Eoff RL, Borrelli MJ, Crooks PA. Synthesis and biological evaluation of novel 4,5-disubstituted 2H-1,2,3-triazoles as cis-constrained analogues of combretastatin A-4. Eur J Med Chem. 2015 Oct 20; 103:123-32.

Kamal A, Sathish M, Nayak VL, Srinivasulu V, Kavitha B, Tangella Y, Thummuri D, Bagul C, Shankaraiah N, Nagesh N. Design and synthesis of dithiocarbamate linked ß-carboline derivatives: DNA topoisomerase II inhibition with DNA binding and apoptosis inducing ability. Bioorg Med Chem. 2015 Sep 01; 23(17):5511-26.

Jeong SA, Kim K, Lee JH, Cha JS, Khadka P, Cho HS, Chung IK. Akt-mediated phosphorylation increases the binding affinity of hTERT for importin a to promote nuclear translocation. J Cell Sci. 2015 Jun 15; 128(12):2287-301.

Ding D, Nickell JR, Dwoskin LP, Crooks PA. Quinolyl analogues of norlobelane: novel potent inhibitors of [(3)H]dihydrotetrabenazine binding and [(3)H]dopamine uptake at the vesicular monoamine transporter-2. Bioorg Med Chem Lett. 2015 Jul 01; 25(13):2613-6.

McCoin CS, Knotts TA, Ono-Moore KD, Oort PJ, Adams SH. Long-chain acylcarnitines activate cell stress and myokine release in C2C12 myotubes: calcium-dependent and -independent effects. Am J Physiol Endocrinol Metab. 2015 Jun 01; 308(11):E990-E1000.

Franco FM, Jones DE, Harris PK, Han Z, Wildman SA, Jarvis CM, Janetka JW. Structure-based discovery of small molecule hepsin and HGFA protease inhibitors: Evaluation of potency and selectivity derived from distinct binding pockets. Bioorg Med Chem. 2015 May 15; 23(10):2328-43.

Zhang X, Kong Y, Zhang J, Su M, Zhou Y, Zang Y, Li J, Chen Y, Fang Y, Zhang X, Lu W. Design, synthesis and biological evaluation of colchicine derivatives as novel tubulin and histone deacetylase dual inhibitors. Eur J Med Chem. 2015 May 05; 95:127-35.

Penthala NR, Zong H, Ketkar A, Madadi NR, Janganati V, Eoff RL, Guzman ML, Crooks PA. Synthesis, anticancer activity and molecular docking studies on a series of heterocyclic trans-cyanocombretastatin analogues as antitubulin agents. Eur J Med Chem. 2015 Mar 06; 92:212-20.

Levy JW, Hartman JH, Perry MD, Miller GP. Structural basis for cooperative binding of azoles to CYP2E1 as interpreted through guided molecular dynamics simulations. J Mol Graph Model. 2015 Mar; 56:43-52.

Frett B, Moccia M, Carlomagno F, Santoro M, Li HY. Identification of two novel RET kinase inhibitors through MCR-based drug discovery: design, synthesis and evaluation. Eur J Med Chem. 2014 Oct 30; 86:714-23.

Subramanian T, Ren H, Subramanian KL, Sunkara M, Onono FO, Morris AJ, Spielmann HP. Design and synthesis of non-hydrolyzable homoisoprenoid a-monofluorophosphonate inhibitors of PPAPDC family integral membrane lipid phosphatases. Bioorg Med Chem Lett. 2014 Sep 15; 24(18):4414-4417.

Penthala NR, Bommagani S, Janganati V, MacNicol KB, Cragle CE, Madadi NR, Hardy LL, MacNicol AM, Crooks PA. Heck products of parthenolide and melampomagnolide-B as anticancer modulators that modify cell cycle progression. Eur J Med Chem. 2014 Oct 06; 85:517-25.

Gillerman I, Lecka J, Simhaev L, Munkonda MN, Fausther M, Martín-Satué M, Senderowitz H, Sévigny J, Fischer B. 2-Hexylthio-ß,?-CH2-ATP is an effective and selective NTPDase2 inhibitor. J Med Chem. 2014 Jul 24; 57(14):5919-34.

Janganati V, Penthala NR, Madadi NR, Chen Z, Crooks PA. Anti-cancer activity of carbamate derivatives of melampomagnolide B. Bioorg Med Chem Lett. 2014 Aug 01; 24(15):3499-502.

Kendrick S, Kang HJ, Alam MP, Madathil MM, Agrawal P, Gokhale V, Yang D, Hecht SM, Hurley LH. The dynamic character of the BCL2 promoter i-motif provides a mechanism for modulation of gene expression by compounds that bind selectively to the alternative DNA hairpin structure. J Am Chem Soc. 2014 Mar 19; 136(11):4161-71.

Kang HJ, Kendrick S, Hecht SM, Hurley LH. The transcriptional complex between the BCL2 i-motif and hnRNP LL is a molecular switch for control of gene expression that can be modulated by small molecules. J Am Chem Soc. 2014 Mar 19; 136(11):4172-85.

Zhang L, Balan G, Barreiro G, Boscoe BP, Chenard LK, Cianfrogna J, Claffey MM, Chen L, Coffman KJ, Drozda SE, Dunetz JR, Fonseca KR, Galatsis P, Grimwood S, Lazzaro JT, Mancuso JY, Miller EL, Reese MR, Rogers BN, Sakurada I, Skaddan M, Smith DL, Stepan AF, Trapa P, Tuttle JB, Verhoest PR, Walker DP, Wright AS, Zaleska MM, Zasadny K, Shaffer CL. Discovery and preclinical characterization of 1-methyl-3-(4-methylpyridin-3-yl)-6-(pyridin-2-ylmethoxy)-1H-pyrazolo-[3,4-b]pyrazine (PF470): a highly potent, selective, and efficacious metabotropic glutamate receptor 5 (mGluR5) negative allosteric modulator. J Med Chem. 2014 Feb 13; 57(3):861-77.

Thakkar S, Nanaware-Kharade N, Celikel R, Peterson EC, Varughese KI. Affinity improvement of a therapeutic antibody to methamphetamine and amphetamine through structure-based antibody engineering. Sci Rep. 2014 Jan 14; 4:3673.

Majumdar KC, Ponra S, Ghosh T, Sadhukhan R, Ghosh U. Synthesis of novel pyrano[3,2-f]quinoline, phenanthroline derivatives and studies of their interactions with proteins: an application in mammalian cell imaging. Eur J Med Chem. 2014 Jan; 71:306-15.

Zhang X, Bao B, Yu X, Tong L, Luo Y, Huang Q, Su M, Sheng L, Li J, Zhu H, Yang B, Zhang X, Chen Y, Lu W. The discovery and optimization of novel dual inhibitors of topoisomerase II and histone deacetylase. Bioorg Med Chem. 2013 Nov 15; 21(22):6981-95.

Wang X, Shaaban KA, Elshahawi SI, Ponomareva LV, Sunkara M, Zhang Y, Copley GC, Hower JC, Morris AJ, Kharel MK, Thorson JS. Frenolicins C-G, pyranonaphthoquinones from Streptomyces sp. RM-4-15. J Nat Prod. 2013 Aug 23; 76(8):1441-7.

Han L, Campanucci VA, Cooke J, Salter MW. Identification of a single amino acid in GluN1 that is critical for glycine-primed internalization of NMDA receptors. Mol Brain. 2013 Aug 13; 6:36.

Coggins GE, Maddukuri L, Penthala NR, Hartman JH, Eddy S, Ketkar A, Crooks PA, Eoff RL. N-Aroyl indole thiobarbituric acids as inhibitors of DNA repair and replication stress response polymerases. ACS Chem Biol. 2013 Aug 16; 8(8):1722-9.

Vasiljevik T, Franks LN, Ford BM, Douglas JT, Prather PL, Fantegrossi WE, Prisinzano TE. Design, synthesis, and biological evaluation of aminoalkylindole derivatives as cannabinoid receptor ligands with potential for treatment of alcohol abuse. J Med Chem. 2013 Jun 13; 56(11):4537-50.

Bharate SB, Bharate JB, Khan SI, Tekwani BL, Jacob MR, Mudududdla R, Yadav RR, Singh B, Sharma PR, Maity S, Singh B, Khan IA, Vishwakarma RA. Discovery of 3,3'-diindolylmethanes as potent antileishmanial agents. Eur J Med Chem. 2013 May; 63:435-43.

Zheng G, Smith AM, Huang X, Subramanian KL, Siripurapu KB, Deaciuc A, Zhan CG, Dwoskin LP. Structural modifications to tetrahydropyridine-3-carboxylate esters en route to the discovery of M5-preferring muscarinic receptor orthosteric antagonists. J Med Chem. 2013 Feb 28; 56(4):1693-703.

Cheng X, Veverka V, Radhakrishnan A, Waters LC, Muskett FW, Morgan SH, Huo J, Yu C, Evans EJ, Leslie AJ, Griffiths M, Stubberfield C, Griffin R, Henry AJ, Jansson A, Ladbury JE, Ikemizu S, Carr MD, Davis SJ. Structure and interactions of the human programmed cell death 1 receptor. J Biol Chem. 2013 Apr 26; 288(17):11771-85.

Ivakine EA, Acton BA, Mahadevan V, Ormond J, Tang M, Pressey JC, Huang MY, Ng D, Delpire E, Salter MW, Woodin MA, McInnes RR. Neto2 is a KCC2 interacting protein required for neuronal Cl- regulation in hippocampal neurons. Proc Natl Acad Sci U S A. 2013 Feb 26; 110(9):3561-6.

Walker DP, Arhancet GB, Lu HF, Heasley SE, Metz S, Kablaoui NM, Franco FM, Hanau CE, Scholten JA, Springer JR, Fobian YM, Carter JS, Xing L, Yang S, Shaffer AF, Jerome GM, Baratta MT, Moore WM, Vazquez ML. Synthesis and biological evaluation of substituted benzoxazoles as inhibitors of mPGES-1: use of a conformation-based hypothesis to facilitate compound design. Bioorg Med Chem Lett. 2013 Feb 15; 23(4):1120-6.

Patil NK, Saba H, MacMillan-Crow LA. Effect of S-nitrosoglutathione on renal mitochondrial function: a new mechanism for reversible regulation of manganese superoxide dismutase activity? Free Radic Biol Med. 2013 Mar; 56:54-63.

Dings RP, Kumar N, Miller MC, Loren M, Rangwala H, Hoye TR, Mayo KH. Structure-based optimization of angiostatic agent 6DBF7, an allosteric antagonist of galectin-1. J Pharmacol Exp Ther. 2013 Mar; 344(3):589-99.

Arhancet GB, Walker DP, Metz S, Fobian YM, Heasley SE, Carter JS, Springer JR, Jones DE, Hayes MJ, Shaffer AF, Jerome GM, Baratta MT, Zweifel B, Moore WM, Masferrer JL, Vazquez ML. Discovery and SAR of PF-4693627, a potent, selective and orally bioavailable mPGES-1 inhibitor for the potential treatment of inflammation. Bioorg Med Chem Lett. 2013 Feb 15; 23(4):1114-9.

Bhattacharya SK, Aspnes GE, Bagley SW, Boehm M, Brosius AD, Buckbinder L, Chang JS, Dibrino J, Eng H, Frederick KS, Griffith DA, Griffor MC, Guimarães CR, Guzman-Perez A, Han S, Kalgutkar AS, Klug-McLeod J, Garcia-Irizarry C, Li J, Lippa B, Price DA, Southers JA, Walker DP, Wei L, Xiao J, Zawistoski MP, Zhao X. Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors. Bioorg Med Chem Lett. 2012 Dec 15; 22(24):7523-9.