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In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study Nguyen Thu HangThai Doan Hoang AnhNguyen Van Phuong Original Article 17 June 2024
DNA-based nanosized functional ruthenium(II) complex as potential phosphorescent probe to track tumor cells Jiacheng WangShiqi GaoWenjie Mei Original Article 15 June 2024
Unveiling critical structural features for effective HDAC8 inhibition: a comprehensive study using quantitative read-across structure–activity relationship (q-RASAR) and pharmacophore modeling Samima KhatunIndrasis DasguptaShovanlal Gayen Original Article 13 June 2024
Synthesis, molecular docking and molecular dynamics simulations, drug-likeness studies, ADMET prediction and biological evaluation of novel pyrazole-carboxamides bearing sulfonamide moiety as potent carbonic anhydrase inhibitors İrfan YetekSamet MertRahmi Kasımoğulları Original Article Open access 13 June 2024
Anticancer potential and structure activity studies of purine and pyrimidine derivatives: an updated review Tanushree MannaSumit MajiMd Jawaid Akhtar Comprehensive Review 10 June 2024
Analyzing energetics and dynamics of hepatitis C virus polymerase interactions with marine bacterial compounds: a computational study Ahmed AlobaidaAmr S. AbouziedBader Huwaimel Original Article 10 June 2024
Design, spectroscopic characterizations, and biological investigation of oxospiro[chromine-4,3-indolene]-based compounds as promising antiproliferative EGFR inhibitors and antimicrobial agents Abdullah Yahya Abdullah AlzahraniMoustafa O. AboelezMahmoud Abd El Aleem Ali Ali El-Remaily Original Article 09 June 2024
FDI-6 inhibits VEGF-B expression in metastatic breast cancer: a combined in vitro and in silico study Zekeriya DuzgunFunda Demirtaş KorkmazEgemen Akgün Original Article Open access 09 June 2024
Synthesis and characterization of novel bis(thiosemicarbazone) complexes and investigation of their acetylcholinesterase and glutathione S-transferase activities with in silico and in vitro studies Melike DonmezMemet SekerciNaki Colak Original Article Open access 06 June 2024
Multicomponent synthesis of 3-(1H-indol-3-yl)-2-phenyl-1H-benzo[f]indole-4,9-dione derivatives DarakshanUjjain ChaurasiaTasneem Parvin Original Article 05 June 2024
A survey of isatin hybrids and their biological properties Vanessa Asoh ShuDonatus Bekindaka EniFidele Ntie-Kang Comprehensive Review Open access 04 June 2024
Designing a novel drug–drug conjugate as a prodrug for breast cancer therapy: in silico insights Sankar MuthumanickamBalajee RamachandranBoomi Pandi Original Article 04 June 2024
Discovery of a novel DYRK1A inhibitor with neuroprotective activity by virtual screening and in vitro biological evaluation Xinxin SiChenliang QianJie Xia Original Article 04 June 2024
Design, synthesis and inhibitory activity against Candida albicans of a series of derivatives with 5-nitrofuran scaffold Jinshuo ZhengDongchun LiHuiling Geng Original Article 30 May 2024
Computational study on the binding mechanism of allosteric drug TNO155 inhibiting SHP2E76A Longhua YangHuijian ZhaoYong Guo Original Article 28 May 2024
Innovative cascade reaction for 2H-indazole derivative synthesis Annu ChoudharyRohit PatelKishor H. Chikhalia Original Article 26 May 2024
An in silico approach to identify novel and potential Akt1 (protein kinase B-alpha) inhibitors as anticancer drugs Umadevi EtikyalaRajkumar ReddyrajulaVijjulatha Manga Original Article 26 May 2024
Unravelling the molecular mechanistic pathway underlying the anticancer effects of kaempferol in colorectal cancer: a reverse pharmacology network approach P. PriyamvadaGayathri AshokSudha Ramaiah Original Article 25 May 2024
A Green one-pot three component synthesis of thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidines with [Bmim]BF4: their in vitro and in silico anti-TB studies V. RukyanaikRama Krishna GamidiSrinivas Basavoju Original Article 24 May 2024
Exploring marine-derived bioactive compounds for dual inhibition of Pseudomonas aeruginosa LpxA and LpxD: integrated bioinformatics and cheminformatics approaches Mubarak A. AlamriPrinsaSupriyo Saha Original Article 23 May 2024
Exploring chalcone-sulfonyl piperazine hybrids as anti-diabetes candidates: design, synthesis, biological evaluation, and molecular docking study Narges Hosseini NasabHussain RazaSong Ja Kim Original Article 22 May 2024
An in silico approach for identification of lead compound as FtsZ inhibitor Sumaiya KifayatHaider Thaer Abdulhameed AlmuqdadiBharat Kumar Reddy Sanapalli Original Article 22 May 2024
Elevating pyrrole derivative synthesis: a three-component revolution Lokesh Kumar S.Anushka ServeshSanthosh Govindaraju Comprehensive Review 21 May 2024
Investigating the potent TOPO IIα inhibitors in breast cancer through the study of computational drug discovery research approaches Priyanka PaulMd. IftehimulMd. Nazmul Hasan Original Article 21 May 2024
Design, synthesis and bioactivity evaluation of novel monomethyl auristatin F analogues Lisheng YangXinglin LiYu Qian Original Article 18 May 2024
An insight for the inhibition of anxiolytic and anti-convulsant effects in zebrafish using the curcumins via exploring molecular docking and molecular dynamics simulations Iona MasseySandeep YadavPrashant Singh Original Article 17 May 2024
Computational identification of potential bioactive compounds from Triphala against alcoholic liver injury by targeting alcohol dehydrogenase Bhavya BanjanRajesh RajuChandran S. Abhinand Original Article 14 May 2024
Python tools for structural tasks in chemistry Fedor V. RyzhkovYuliya E. RyzhkovaMichail N. Elinson Comprehensive Review 14 May 2024
Different receptor models show differences in ligand binding strength and location: a computational drug screening for the tick-borne encephalitis virus Felicitas FinkeJonathan HungerlandFabian Schuhmann Original Article Open access 13 May 2024
An efficient methodological approach for synthesis of selenopyridines: generation, reactions, anticancer activity, EGFR inhibitory activity and molecular docking studies Bahgat R. M. HusseinSham M. M. El-SaghierAmer A. Amer Original Article Open access 13 May 2024
Design and synthesis of N-aryl-2-trifluoromethyl-quinazoline-4-amine derivatives as potential Werner-dependent antiproliferative agents Huimin LiJia YuBixue Xu Original Article 13 May 2024
Synthesis, modifications, and applications of iron-based nanoparticles Raheleh ShahbaziFarahnaz K. Behbahani Comprehensive Review 13 May 2024
Determination of promising inhibitors for N-SH2 domain of SHP2 tyrosine phosphatase: an in silico study Emel Başak Gencer AkçokHüseyin Günerİsmail Akçok Original Article Open access 13 May 2024
Exploring the molecular mechanism of Epimedium for the treatment of ankylosing spondylitis based on network pharmacology, molecular docking, and molecular dynamics simulations Xiangjin WangLijiao WuBo Peng Original Article 11 May 2024
Design, synthesis and biological evaluation of 5H-[1,2,4]triazino[5,6-b]indole derivatives bearing a pyridinocycloalkyl moiety as iron chelators He LiYali GaoJunjie Ma Original Article 11 May 2024
Rational design, synthesis, biological evaluation, and molecular modeling of novel naphthamide derivatives possessing potent, reversible, and competitive inhibitory mode of action over human monoamine oxidase Ahmed ElkamhawyJong Min OhKyeong Lee Original Article 10 May 2024
Investigation into in silico and in vitro approaches for inhibitors targeting MCM10 in Leishmania donovani: a comprehensive study Satabdi SahaAnupama SharmaDiwakar Kumar Original Article 09 May 2024
Development of novel nitric oxide production inhibitors based on the 7H-pyrrolo[2,3-d]pyrimidine scaffold Jie ZhangXin XieLinhong He Original Article 06 May 2024
Synthetic account on indoles and their analogues as potential anti-plasmodial agents Tejas M. DhameliyaDrashtiben D. VekariyaSandip P. Dholakia Review 06 May 2024
Sinefungin analogs targeting VP39 methyltransferase as potential anti-monkeypox therapeutics: a multi-step computational approach Amr S. AbouziedBader HuwaimelAkram M. Elkashlan Original Article 04 May 2024
Reactivity of amino acids and short peptide sequences: identifying bioactive compounds via DFT calculations Daiane F. OliveiraAlex P. ColeoneAugusto Batagin-Neto Original Article 03 May 2024
Asymmetric synthesis of spiro[4H-chromene-3,3′-oxindoles] via a squaramide-organocatalytic three-component cascade Knoevenagel/Michael/cyclization sequence Liming WangHongwen MuWei Zhang Original Article 30 April 2024
Rational design, synthesis, and antimicrobial evaluation of novel 1,2,4-trizaole-substituted 1,3,4-oxadiazole derivatives with a dual thioether moiety Qiang FeiChunyi LiuWenneng Wu Original Article 30 April 2024
Synthesis of propargylamine: pioneering a green path with non-conventional KA2 coupling approach Lambodar KhadangaSelvaraj Mohana Roopan Short Review 30 April 2024
Identification and targeting of metastatic biomarkers for hepatocellular carcinoma therapeutics using small molecules library of curcumin analogues Ayushi GuptaPrincy ChoudharySangeeta Singh Original Article 30 April 2024
Quinolone scaffolds as potential drug candidates against infectious microbes: a review Vishal SharmaRina DasM. U. Khan Comprehensive Review 29 April 2024
Design, synthesis and systemic acquired resistance of 2-benzothiadiazolylquinoline-4-carboxamides by COI1 based virtual screening Xiaoyu LiuHongwei YangZhijin Fan Original Article 29 April 2024
Design, synthesis, and evaluation of thiazolecarboxamide derivatives as stimulator of interferon gene inhibitors Zechen JinYan ZhangHefeng Zhang Original Article 29 April 2024
A comparative analysis of computational drug repurposing approaches: proposing a novel tensor-matrix-tensor factorization method Arash ZabihianJavad AsghariSajjad Gharaghani Original Article 29 April 2024