Prediction of probability distributions of molecular properties: towards more efficient virtual screening and better understanding of compound representations Jarosław DudaSabina Podlewska Original Article 31 December 2022 Pages: 437 - 448
Effect of platelet exosomes loaded with doxorubicin as a targeted therapy on triple-negative breast cancer cells Dilara UsluBurcin Irem AbasOzge Cevik Original Article 28 December 2022 Pages: 449 - 460
Synthesis, antifungal activity and mechanism of action of novel chalcone derivatives containing 1,2,4-triazolo-[3,4-b]-1,3,4-thiadiazole Wenliang ZhanRan ZhouWei Xue Original Article 25 March 2023 Pages: 461 - 474
In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and kinetics study Nyiang Kennet NkungliAymard Didier Tamafo FouegueJulius Numbonui Ghogomu Original Article 09 January 2023 Pages: 475 - 496
Integration of fingerprint-based similarity searching and kernel-based partial least squares analysis to predict inhibitory activity against CSK, HER2, JAK1, JAK2, and JAK3 Hemantkumar DeokarMrunalini DeokarJohn K. Buolamwini Original Article 17 January 2023 Pages: 497 - 507
Spectroscopic, crystal structure and DFT-assisted studies of some nickel(II) chelates of a heterocyclic-based NNO donor aroylhydrazone: in vitro DNA binding and docking studies Yamuna NairFrancis JoySultan Erkan Original Article 19 January 2023 Pages: 509 - 530
A structure-based virtual high-throughput screening, molecular docking, molecular dynamics and MM/PBSA study identified novel putative drug-like dual inhibitors of trypanosomal cruzain and rhodesain cysteine proteases Chatchakorn EurtivongCollin ZimmerAvninder S. Bhambra Original Article 08 January 2023 Pages: 531 - 551
Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds Trung Hai NguyenQuynh Mai ThaiHuong Thi Thu Phung Original Article 24 February 2023 Pages: 553 - 561
New antiproliferative 3-substituted oxindoles inhibiting EGFR/VEGFR-2 and tubulin polymerization Hend A. A. EzelarabTaha F. S. AliHeba A. Hassan Original Article Open access 15 February 2023 Pages: 563 - 580
Therapeutic target mapping from the genome of Kingella negevensis and biophysical inhibition assessment through PNP synthase binding with traditional medicinal compounds Zarrin BasharatZainab MurtazaAlotaibi Meshal Original Article 16 January 2023 Pages: 581 - 594
Design, synthesis, and anticancer evaluation of 1-benzo[1,3]dioxol-5-yl-3-N-fused heteroaryl indoles Chun-Hsu YaoMine-Hsine WuJinq-Chyi Lee Original Article 03 February 2023 Pages: 595 - 608
Clarifying the mechanism of apigenin against blood–brain barrier disruption in ischemic stroke using systems pharmacology Xu WangZiQiao YuJinhua Li Original Article 22 March 2023 Pages: 609 - 630
Decoding the mechanism of earthworm extract against wounds: an integrated metabolomics and network pharmacology study Dong WangZhen RuanAxue Ma Original Article 27 January 2023 Pages: 631 - 647
Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors Bharti DeviSumukh Satyanarayana VasishtaRajnish Kumar Original Article 06 February 2023 Pages: 649 - 669
Discovery of novel BRD4-BD2 inhibitors via in silico approaches: QSAR techniques, molecular docking, and molecular dynamics simulations Jian-Bo TongXue-Chun XiaoYuan Liu Original Article 11 February 2023 Pages: 671 - 692
Design and synthesis of some novel hybrid molecules based on 4-thiazolidinone bearing pyridine-pyrazole scaffolds: molecular docking and molecular dynamics simulations of its major constituent onto DNA gyrase inhibition Nisheeth C. DesaiDharmpalsinh J. JadejaB. P. Dave Original Article 08 February 2023 Pages: 693 - 709
In silico identification of a promising inhibitor of Fusarium oxysporum f. sp. Lycopersici, Secreted in Xylem 1 protein Anuranjan Singh RathoreKrishna Kant GuptaSam Aldrin Chandran Original Article 03 February 2023 Pages: 711 - 725
Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches Victor OmoboyedeOlugbenga Samson OnileTayo Alex Adekiya Original Article 03 March 2023 Pages: 727 - 747
Environmentally benign synthesis of unsymmetrical ureas and their evaluation as potential HIV-1 protease inhibitors via a computational approach Tsenbeni N. LothaKikoleho RichaLatonglila Jamir Original Article 15 February 2023 Pages: 749 - 763
Discovery of potent inhibitors targeting Glutathione S-transferase of Wuchereria bancrofti: a step toward the development of effective anti-filariasis drugs Muthusamy SureshanDhamodharan PrabhuKadhirvel Saraboji Original Article 16 February 2023 Pages: 765 - 785
Discovery of potential quality markers of Fritillariae thunbergii bulbus in pneumonia by combining UPLC-QTOF-MS, network pharmacology, and molecular docking Aizhen ZhouXudong LiJuan Wang Original Article 26 February 2023 Pages: 787 - 804
Design, synthesis and antifungal activity of novel amide derivatives containing a pyrrolidine moiety as potential succinate dehydrogenase inhibitors Xin LuoYifang ChenJixiang Chen Original Article 14 February 2023 Pages: 805 - 816
An investigation of binding interactions of tumor-targeted peptide conjugated polyphenols with the kinase domain of ephrin B4 and B2 receptors Saige M. MitchellRyan M. HeiseIpsita A. Banerjee Original Article 27 February 2023 Pages: 817 - 849
Evaluation of the interaction between potent small molecules against the Nipah virus Glycoprotein in Malaysia and Bangladesh strains, accompanied by the human Ephrin-B2 and Ephrin-B3 receptors; a simulation approach Maryam EbrahimiMahdi Alijanianzadeh OriginalPaper 20 February 2023 Pages: 851 - 874
Synthesis, antitumor evaluation and computational study of thiazolidinone derivatives of dehydroabietic acid-based B ring-fused-thiazole Nai-Yuan ChenCui-Ping LiHong-Fei Huang Original Article 02 March 2023 Pages: 875 - 888
Synthesis, characterization, molecular docking studies of Mn(II)Prolinedithiocarbamate and its potential as anticancer agents Sulistiani JarreIndah RayaSanti Santi Original Article 13 March 2023 Pages: 889 - 900
Recent advances in the area of plant-based anti-cancer drug discovery using computational approaches Agneesh Pratim DasSubhash Mohan Agarwal Comprehensive Review 21 January 2023 Pages: 901 - 925
Developments of pyridodipyrimidine heterocycles and their biological activities Mohamed M. HammoudaKhaled M. ElattarAmany M. A. Osman Comprehensive Review 25 February 2023 Pages: 927 - 964
Synthetic, biological and optoelectronic properties of phenoxazine and its derivatives: a state of the art review Chandrita SadhuAmrit Krishna Mitra Short review 09 February 2023 Pages: 965 - 1007
