The following are older publications where PyRx has been mentioned. Please let us know if we miss any citation. Thank you all for using PyRx!

• Tetraclinis articulata (Vahl) Mast. essential oil as a promising source of bioactive compounds with antimicrobial, antioxidant, anti-inflammatory and dermatoprotective properties: In vitro and in silico evidence El Hachlafi N, Fikri-Benbrahim K, Al-Mijalli SH, Elbouzidi A, Jeddi M, Abdallah EM, Assaggaf H, Bouyahya A, Alnasser SM, Attar A, Goh KW, Ming LC, Ong SK, Mrabti HN, Chahdi FO. Heliyon. 2023 Dec 2;10(1):e23084.
• Unveiling the therapeutic potential: Evaluation of anti-inflammatory and antineoplastic activity of Magnolia champaca Linn’s stem bark isolate through molecular docking insights Hasan MM, Islam ME, Hossain MS, Akter M, Rahman MAA, Kazi M, Khan S, Parvin MS. Heliyon. 2023 Dec 3;10(1):e22972.
• Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: A comparative study with FDA-Approved inhibitor compounds through In silico analysis and molecular docking Hossain MI, Asha AT, Hossain MA, Mahmud S, Chowdhury K, Mohiuddin RB, Nahar N, Sarker S, Napis S, Hossain MS, Mohiuddin AKM. Heliyon. 2023 Dec 6;10(1):e23183.
• Identification of Potential Modulators of a Pathogenic G Protein-Gated Inwardly Rectifying K+ Channel 4 Mutant: In Silico Investigation in the Context of Drug Discovery for Hypertension Pitsillou E, Logothetis ANO, Liang JJ, El-Osta A, Hung A, AbuMaziad AS, Karagiannis TC. Molecules. 2023 Dec 5;28(24):7946.
• Designing a multi-epitope vaccine against Peptostreptococcus anaerobius based on an immunoinformatics approach Mao Y, Xiao X, Zhang J, Mou X, Zhao W. Synth Syst Biotechnol. 2023 Nov 28;8(4):757-770.
• Structural Dynamics of P-Rex1 Complexed with Natural Leads Establishes the Protein as an Attractive Target for Therapeutics to Suppress Cancer Metastasis Hameed AR, Ali SF, Alsallameh SMS, Muhseen ZT, Almansour NM, ALSuhaymi N, Alsugoor MH, Allemailem KS. Biomed Res Int. 2023 Dec 7;2023:3882081.
• Mechanistic insight of Staphylococcus aureus associated skin cancer in humans by Santalum album derived phytochemicals: an extensive computational and experimental approaches Hosen ME, Jahan Supti S, Akash S, Rahman ME, Faruqe MO, Manirujjaman M, Acharjee UK, Gaafar AZ, Ouahmane L, Sitotaw B, Bourhia M, Zaman R. Front Chem. 2023 Nov 21;11:1273408.
• Anti-Trypanosoma cruzi Potential of Vestitol Isolated from Lyophilized Red Propolis Sousa LRD, Amparo TR, Souza GHB, Ferraz AT, Fonseca KDS, Azevedo AS, Nascimento AMD, Andrade ÂL, Seibert JB, Valverde TM, Braga SFP, Vieira PMA, Santos VMRD. Molecules. 2023 Nov 28;28(23):7812.
• Antifungal Constituents of Piper crocatum and Their Activities as Ergosterol Biosynthesis Inhibitors Discovered via In Silico Study Using ADMET and Drug-Likeness Analysis Siswina T, Rustama MM, Sumiarsa D, Apriyanti E, Dohi H, Kurnia D. Molecules. 2023 Nov 22;28(23):7705.
• Exploring the Potential of Plant Bioactive Compounds against Male Infertility: An In Silico and In Vivo Study Jahangeer M, Mustafa G, Munir N, Ahmed S, Al-Anazi KM. Molecules. 2023 Nov 21;28(23):7693.
• In silico designing of multiepitope-based-peptide (MBP) vaccine against MAPK protein express for Alzheimer’s disease in Zebrafish Arfat Y, Zafar I, Sehgal SA, Ayaz M, Sajid M, Khan JM, Ahsan M, Rather MA, Khan AA, Alshehri JM, Akash S, Nepovimova E, Kuca K, Sharma. Heliyon. 2023 Nov 12;9(11):e22204.
• The immunomodulatory activity of Orthosiphon aristatus against atopic dermatitis: Evidence-based on network pharmacology and molecular simulations Pandaleke TA, Handono K, Widasmara D, Susianti H. J Taibah Univ Med Sci. 2023 Nov 4;19(1):164-174.
• Molecular docking analysis of triterpenoids from Cassia fistula with breast cancer targets Christopher I, Sounderraajan A, Murugesan V, Sabapathy I, Periyasamy V, Manikkam R. Bioinformation. 2023 Nov 30;19(11):1067-1074.
• Identification of repurposable drug targets in Mycoplasma pneumoniae using subtractive genomics, molecular docking and dynamics simulation Chowdhury ZM, Jamal TB, Ahammad I, Bhattacharjee A, Lamisa AB, Jani JM, Israk MF, Hossain MU, Das KC, Keya CA, Salimullah M. Heliyon. 2023 Nov 4;9(11):e21466.
• Determination of biological activities of malabar spinach (Basellaalba) fruit extracts and molecular docking against COX-II enzyme Nur MA, Islam M, Biswas S, Hasan MN, Rahman MM, Uddin MJ, Satter MA, Amin MZ. Heliyon. 2023 Nov 3;9(11):e21568.
• Antimicrobial Potency and E. coli β-Carbonic Anhydrase Inhibition Efficacy of Phenazone-Based Molecules Rashdan HRM, El-Sayyad GS, Shehadi IA, Abdelmonsef AH. Molecules. 2023 Nov 8;28(22):7491.
• Analgesic Activity of 5-Acetamido-2-Hydroxy Benzoic Acid Derivatives and an In-Vivo and In-Silico Analysis of Their Target Interactions Santos CBR, Lobato CC, Ota SSB, Silva RC, Bittencourt RCVS, Freitas JJS, Ferreira EFB, Ferreira MB, Silva RC, De Lima AB, Campos JM, Borges RS, Bittencourt JAHM. Pharmaceuticals (Basel). 2023 Nov 9;16(11):1584.
• A Network Pharmacology and Molecular-Docking-Based Approach to Identify the Probable Targets of Short-Chain Fatty-Acid-Producing Microbial Metabolites against Kidney Cancer and Inflammation Karim MR, Morshed MN, Iqbal S, Mohammad S, Mathiyalagan R, Yang DC, Kim YJ, Song JH, Yang DU. Biomolecules. 2023 Nov 20;13(11):1678.
• Pharmacophore-Based Screening, Molecular Docking, and Dynamic Simulation of Fungal Metabolites as Inhibitors of Multi-Targets in Neurodegenerative Disorders Iqbal D, Alsaweed M, Jamal QMS, Asad MR, Rizvi SMD, Rizvi MR, Albadrani HM, Hamed M, Jahan S, Alyenbaawi H. Biomolecules. 2023 Nov 4;13(11):1613.
• Logic-based modeling and drug repurposing for the prediction of novel therapeutic targets and combination regimens against E2F1-driven melanoma progression Singh N, Khan FM, Bala L, Vera J, Wolkenhauer O, Pützer B, Logotheti S, Gupta SK. BMC Chem. 2023 Nov 22;17(1):161.
• Chemo- and bio-informatics insight into anti-cholinesterase potentials of berries and leaves of Myrtus communis L., Myrtaceae: an in vitro/in silico study Hussein BA, Karimi I, Yousofvand N. BMC Complement Med Ther. 2023 Nov 21;23(1):421.
• From seeds to survival rates: investigating Linum usitatissimum’s potential against ovarian cancer through network pharmacology Islam MM, Sreeharsha N, Alshabrmi FM, Asif AH, Aldhubiab B, Anwer MK, Krishnasamy R, Rehman A. Front Pharmacol. 2023 Oct 30;14:1285258.
• Transcriptome Profiling of Cardiac Glycoside Treatment Reveals EGR1 and Downstream Proteins of MAPK/ERK Signaling Pathway in Human Breast Cancer Cells Pavithran H, Kumavath R, Ghosh P. Int J Mol Sci. 2023 Nov 2;24(21):15922.
• In Silico identification of novel phytochemicals that target SFRP4: An early biomarker of diabesity Rehman A, Bukhari SA, Akhter N, Ijaz Hussain MA, Chauhdary Z. PLoS One. 2023 Nov 9;18(11):e0292155.
• Pharmacophore mapping approach to find anti-cancer phytochemicals with metformin-like activities against transforming growth factor (TGF)-beta receptor I kinase: An in silico study Reza R, Morshed N, Samdani MN, Reza MS. PLoS One. 2023 Nov 9;18(11):e0288208.
• Search of inhibitors of aldose reductase for treatment of diabetic cataracts using machine learning Chen T, Chen R, You A, Kouznetsova VL, Tsigelny IF. Adv Ophthalmol Pract Res. 2023 Oct 3;3(4):187-191.
• A comprehensive profiling of quorum quenching by bacterial pigments identifies quorum sensing inhibition and antibiofilm action of prodigiosin against Acinetobacter baumannii Acharya K, Borborah S, Chatterjee A, Ghosh M, Bhattacharya A. Arch Microbiol. 2023 Oct 31;205(12):364.
• The Imperative Use of Bacillus Consortium and Quercetin Contributes to Suppress Fusarium Wilt Disease by Direct Antagonism and Induced Resistance Hassan A, Akram W, Rizwana H, Aftab ZE, Hanif S, Anjum T, Alwahibi MS. Microorganisms. 2023 Oct 21;11(10):2603.
• An Integrated Molecular Networking and Docking Approach to Characterize the Metabolome of Helichrysum splendidum and Its Pharmaceutical Potentials Lephatsi MM, Choene MS, Kappo AP, Madala NE, Tugizimana F. Metabolites. 2023 Oct 23;13(10):1104.
• Molecular docking analysis of PPARγ antagonists for obesity associated diabetes management Ahmad A, Alghamdi AA. Bioinformation. 2023 May 31;19(5):633-637.
• Molecular docking analysis of sphingosine kinase 1 inhibitors for cancer management Barnawi J. Bioinformation. 2023 May 31;19(5):571-576.
• Molecular docking analysis of acetylcholinesterase inhibitors for Alzheimer’s disease management Hakeem IJ. Bioinformation. 2023 May 31;19(5):565-570.
• Molecular docking analysis of natural compounds as TNF-α inhibitors for Crohn’s disease management Moawadh MS. Bioinformation. 2023 Jun 30;19(6):716-720.
• Molecular docking analysis of MCL-1 inhibitors for breast cancer management Abdulrahman A, Mohammad Azhar K, Asif Hussain A, Ali Abdullah A, Marui IS, Mohammed Hadi G, Hanan Mamdouh A, Qamre A. Bioinformation. 2023 Jun 30;19(6):707-712.
• Design anticancer potential of Zn(II)isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic, ADMET, and in-vitro studies Irfandi R, Raya I, Ahmad A, Fudholi A, Riswandi, Santi S, Azalea WP, Putri SE, Alam MN, Supratman U, Olubode SO, Abdalrazaq EA, Kandeel M, Soekamto NH, Natsir H, Maming, Ramlawati. Mol Divers. 2023 Oct 27. doi: 10.1007/s11030-023-10747-y.
• Mechanistic inhibition of gastric cancer-associated bacteria Helicobacter pylori by selected phytocompounds: A new cutting-edge computational approach Akash S, Bayıl I, Mahmood S, Mukerjee N, Mili TA, Dhama K, Rahman MA, Maitra S, Mohany M, Al-Rejaie SS, Ali N, Semwal P, Sharma R. Heliyon. 2023 Oct 5;9(10):e20670.
• Efficacy of various extracting solvents on phytochemical composition, and biological properties of Mentha longifolia L. leaf extracts Tourabi M, Metouekel A, Ghouizi AEL, Jeddi M, Nouioura G, Laaroussi H, Hosen ME, Benbrahim KF, Bourhia M, Salamatullah AM, Nafidi HA, Wondmie GF, Lyoussi B, Derwich. Sci Rep. 2023 Oct 21;13(1):18028.
• Computational prognostic evaluation of Alzheimer’s drugs from FDA-approved database through structural conformational dynamics and drug repositioning approaches Hassan M, Shahzadi S, Yasir M, Chun W, Kloczkowski A. Sci Rep. 2023 Oct 21;13(1):18022.
• Inhibition of LINGO1 as a therapeutic target to promote axonal regeneration and repair for neurological disorders Atta A, Gupta A, Choudhary P, Dwivedi S, Singh S. 3 Biotech. 2023 Nov;13(11):372.
• Molecular docking analysis of KRAS inhibitors for cancer management J Hakeem I, Alsharif FH, Aljadani M, Fahad Alabbas I, Faqihi MS, Aloufi AH, Almutairi WA, Akber AH, Alam Q. Bioinformation. 023 Apr 30;19(4):411-416.
• Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation Alamri MA, Tahir Ul Qamar M. Saudi Pharm J. 2023 Nov;31(11):101802.
• Synthesis, in silico and in vitro antimicrobial efficacy of substituted arylidene-based quinazolin-4(3H)-one motifs Oduselu GO, Aderohunmu DV, Ajani OO, Elebiju OF, Ogunnupebi TA, Adebiyi E. Front Chem. 2023 Sep 25;11:1264824.
• Antimicrobial evaluation and molecular docking studies of the combined ethanolic extract of Mollugo cerviana and Mukia maderspatana F SR, V VL, M J, A E, Rajamanickam P. Bioinformation. 2023 Feb 28;19(2):190-195.
• M Protein from Dengue virus oligomerizes to pentameric channel protein: in silico analysis study Zeba A, Sekar K, Ganjiwale A. Genomics Inform. 2023 Sep;21(3):e41.
• Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid – Antiviral study (Hepatitis A, B, and C) R S, Mahalakshmi S, Kumaran S, Kadaikunnan S, Abbas G, Muthu S. Heliyon. 2023 Sep 7;9(9):e19965.
• Chemico-pharmacological and computational studies of Ophiorrhiza fasciculata D. Don and Psychotria silhetensis Hook. f. focusing cytotoxic, thrombolytic, anti-inflammatory, antioxidant, and antibacterial properties Rashid PT, Hossain MJ, Zahan MS, Hasan CM, Rashid MA, Al-Mansur MA, Haque MR. Heliyon. 2023 Sep 13;9(9):e20100.
• Identification of novel inhibitors from Urtica spp against TNBC targeting JAK2 receptor for breast cancer therapy Upreti S, Muduli K, Pradhan J, Elangovan S, Samant M. Med Oncol. 2023 Oct 8;40(11):326.
• Pinostilbene inhibits full-length and splice variant of androgen receptor in prostate cancer Shin WS, Han SH, Jo KW, Cho Y, Kim KT. Sci Rep. 2023 Oct 4;13(1):16663.
• Multi-structural molecular docking (MOD) combined with molecular dynamics reveal the structural requirements of designing broad-spectrum inhibitors of SARS-CoV-2 entry to host cells Da A, Wu-Lu M, Dragelj J, Mroginski MA, Ebrahimi KH. Sci Rep. 2023 Sep 29;13(1):16387.
• Small Molecules Targeting 3C Protease Inhibit FMDV Replication and Exhibit Virucidal Effect in Cell-Based Assays Theerawatanasirikul S, Lueangaramkul V, Pantanam A, Mana N, Semkum P, Lekcharoensuk P. Viruses. 2023 Sep 6;15(9):1887.
• Underlying Mechanisms of Bergenia spp. to Treat Hepatocellular Carcinoma Using an Integrated Network Pharmacology and Molecular Docking Approach Hussain S, Mustafa G, Ahmed S, Albeshr MF. Pharmaceuticals (Basel). 2023 Sep 1;16(9):1239.
• The Effect of the Pyrethroid Pesticide Fenpropathrin on the Cardiac Performance of Zebrafish and the Potential Mechanism of Toxicity Saputra F, Lai YH, Roldan MJM, Alos HC, Aventurado CA, Vasquez RD, Hsiao CD. Biology (Basel). 2023 Sep 6;12(9):1214.
• A common East-Asian ALDH2 mutation causes metabolic disorders and the therapeutic effect of ALDH2 activators Chang YC, Lee HL, Yang W, Hsieh ML, Liu CC, Lee TY, Huang JY, Nong JY, Li FA, Chuang HL, Ding ZZ, Su WL, Chueh LY, Tsai YT, Chen CH, Mochly-Rosen D, Chuang LM. Nat Commun. 2023 Sep 25;14(1):5971.
• Network pharmacology reveals the potential of Dolastatin 16 as a diabetic wound healing agent Luthfiana D, Utomo DH. In Silico Pharmacol. 2023 Sep 15;11(1):23.
• Chalcone/1,3,4-Oxadiazole/Benzimidazole hybrids as novel anti-proliferative agents inducing apoptosis and inhibiting EGFR & BRAFV600E Hagar FF, Abbas SH, Gomaa HAM, Youssif BGM, Sayed AM, Abdelhamid D, Abdel-Aziz M. BMC Chem. 2023 Sep 16;17(1):116.
• Unveiling Neuroprotective Potential of Spice Plant-Derived Compounds against Alzheimer’s Disease: Insights from Computational Studies Alom MM, Bonna RP, Islam A, Alom MW, Rahman ME, Faruqe MO, Khalekuzzaman M, Zaman R, Islam MA. Int J Alzheimers Dis. 2023 Sep 15;2023:8877757.
• Regulatory-systemic approach in Aspergillus niger for bioleaching improvement by controlling precipitation Naderi A, Vakilchap F, Motamedian E, Mousavi SM. Appl Microbiol Biotechnol. 2023 Sep 22. doi: 10.1007/s00253-023-12776-x.
• An in vivo and in silico evaluation of the hepatoprotective potential of Gynura procumbens: A promising agent for combating hepatotoxicity Tithi TI, Tahsin MR, Anjum J, Zaman TS, Aktar F, Bahar NB, Tasnim S, Sultana A, Jahan I, Afrin SS, Akter T, Sen P, Koly FJ, Reza MS, Chowdhury JA, Kabir S, Chowdhury AA, Amran MS. PLoS One. 2023 Sep 15;18(9):e0291125.
• Study of the Molecular Dynamics Stability in the Inhibitory Interaction of Tenofovir Disoproxil Fumarate against CTLA-4 in Chronic Hepatitis B Patients Darmadi D, Lindarto D, Siregar J, Widyawati T, Rusda M, Amin MM, Yusuf F, Eyanoer PC, Lubis M, Rey I. Med Arch. 2023;77(3):227-230.
• Cheminformatics and biomolecular dynamics studies towards the discovery of anti-staphylococcal nuclease domain-containing 1 (SND1) inhibitors to treat metastatic breast cancer Makki Almansour N. Saudi Pharm J. 2023 Oct;31(10):101751.
• Fucose as a nutrient ligand for Dikarya and a building block of early diverging lineages Orłowska M, Barua D, Piłsyk S, Muszewska A. IMA Fungus. 2023 Sep 5;14(1):17.
• Natural polymers as potential P-glycoprotein inhibitors: Pre-ADMET profile and computational analysis as a proof of concept to fight multidrug resistance in cancer Gandla K, Islam F, Zehravi M, Karunakaran A, Sharma I, Haque MA, Kumar S, Pratyush K, Dhawale SA, Nainu F, Khan SL, Islam MR, Al-Mugren KS, Siddiqui FA, Emran TB, Khandaker MU. Heliyon. 2023 Aug 24;9(9):e19454.
• Anti-parasitic drug discovery against Babesia microti by natural compounds: an extensive computational drug design approach Akash S, Hosen ME, Mahmood S, Supti SJ, Kumer A, Sultana S, Jannat S, Bayıl I, Nafidi HA, Jardan YAB, Mekonnen AB, Bourhia M. Front Cell Infect Microbiol. 2023 Aug 16;13:1222913.
• In Silico, In Vitro, and In Vivo Investigations on Adapalene as Repurposed Third Generation Retinoid against Multiple Myeloma and Leukemia Boulos JC, Chatterjee M, Shan L, Efferth T. Cancers (Basel). 2023 Aug 16;15(16):4136.
• Structure Activity Relationship and Molecular Docking of Some Quinazolines Bearing Sulfamerazine Moiety as New 3CLpro, cPLA2, sPLA2 Inhibitors Hussein MA, Borik RM, Nafie MS, Abo-Salem HM, Boshra SA, Mohamed ZN. Molecules. 2023 Aug 14;28(16):6052.
• Acetylcholinesterase Inhibition Activity of Hippeastrum papilio (Ravenna) Van Scheepen (Amaryllidaceae) Using Zebrafish Brain Homogenates Tallini LR, da Silva CR, Jung T, Alves EO, Baldin SL, Apel M, Timmers LFSM, Rico EP, Bastida J, Zuanazzi JAS. Life (Basel). 2023 Aug 10;13(8):1721.
• A Novel Therapeutic Formulation for the Improved Treatment of Indian Red Scorpion (Mesobuthus tamulus) Venom-Induced Toxicity-Tested in Caenorhabditis elegans and Rodent Models Das B, Madhubala D, Mahanta S, Patra A, Puzari U, Khan MR, Mukherjee AK. Toxins (Basel). 2023 Aug 14;15(8):504.
• Inducing Cytotoxicity in Colon Cancer Cells and Suppressing Cancer Stem Cells by Dolasetron and Ketoprofen through Inhibition of RNA Binding Protein PUM1 Gor R, Gharib A, Dharshini Balaji P, Madhavan T, Ramalingam S. Toxics. 2023 Aug 3;11(8):669.
• Exploring the Inclusion Complex of an Anticancer Drug with β-Cyclodextrin for Reducing Cytotoxicity Toward the Normal Human Cell Line by an Experimental and Computational Approach Sharma A, Bomzan P, Roy N, Dakua VK, Roy K, Barman A, Dey R, Chhetri A, Dewan R, Dutta A, Kumar A, Roy MN. ACS Omega. 2023 Aug 3;8(32):29388-29400.
• In-silico identification of small molecule benzofuran-1,2,3-triazole hybrids as potential inhibitors targeting EGFR in lung cancer via ligand-based pharmacophore modeling and molecular docking studies Kumar S, Ali I, Abbas F, Khan N, Gupta MK, Garg M, Kumar S, Kumar D. In Silico Pharmacol. 2023 Aug 9;11(1):20.
• Synthesis of a novel hydrazone-based compound applied as a fluorescence turn-on chemosensor for iron(iii) and a colorimetric sensor for copper(ii) with antimicrobial, DFT and molecular docking studies Rupa SA, Patwary MAM, Ghann WE, Abdullahi A, Uddin AKMR, Mahmud MM, Haque MA, Uddin J, Kazi M. RSC Adv. 2023 Aug 9;13(34):23819-23828.
• Molecular investigation of TSHR gene in Bangladeshi congenital hypothyroid patients Begum MN, Mahtarin R, Islam MT, Ahmed S, Konika TK, Mannoor K, Akhteruzzaman S, Qadri F. PLoS One. 2023 Aug 10;18(8):e0282553.
• Agonistic antibacterial potential of Loigolactobacillus coryniformis BCH-4 metabolites against selected human pathogenic bacteria: An in vitro and in silico approach Tariq A, Salman M, Mustafa G, Tawab A, Naheed S, Naz H, Shahid M, Ali H. PLoS One. 2023 Aug 10;18(8):e0289723.
• Cyclization of Chalcone Derivatives: Design, Synthesis, In Silico Docking Study, and Biological Evaluation of New Quinazolin-2,4-diones Incorporating Five-, Six-, and Seven-Membered Ring Moieties as Potent Antibacterial Inhibitors El-Naggar M, Rashdan HRM, Abdelmonsef AH. ACS Omega. 2023 Jul 21;8(30):27216-27230.
• Novel computational and drug design strategies for inhibition of monkeypox virus and Babesia microti: molecular docking, molecular dynamic simulation and drug design approach by natural compounds Akash S, Mir SA, Mahmood S, Hossain S, Islam MR, Mukerjee N, Nayak B, Nafidi HA, Bin Jardan YA, Mekonnen A, Bourhia M. Front Microbiol. 2023 Jul 19;14:1206816.
• Synthesis of New Derivatives of Benzylidinemalononitrile and Ethyl 2-Cyano-3-phenylacrylate: In Silico Anticancer Evaluation Uddin KM, Sakib M, Siraji S, Uddin R, Rahman S, Alodhayb A, Alibrahim KA, Kumer A, Matin MM, Bhuiyan MMH. ACS Omega. 2023 Jul 12;8(29):25817-25831.
• Synthesis, Computational Studies, Antioxidant and Anti-Inflammatory Bio-Evaluation of 2,5-Disubstituted-1,3,4-Oxadiazole Derivatives Rana SM, Islam M, Saeed H, Rafique H, Majid M, Aqeel MT, Imtiaz F, Ashraf Z. Pharmaceuticals (Basel). 2023 Jul 24;16(7):1045.
• Computer-Aided Identification of Kinase-Targeted Small Molecules for Cancer: A Review on AKT Protein Primavera E, Palazzotti D, Barreca ML, Astolfi A. Pharmaceuticals (Basel). 2023 Jul 11;16(7):993.
• Antioxidant and Wound Healing Bioactive Potential of Extracts Obtained from Bark and Needles of Softwood Species Geana EI, Ciucure CT, Tamaian R, Marinas IC, Gaboreanu DM, Stan M, Chitescu CL. Antioxidants (Basel). 2023 Jul 4;12(7):1383.
• Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents Akash S, Baeza J, Mahmood S, Mukerjee N, Subramaniyan V, Islam MR, Gupta G, Rajakumari V, Chinni SV, Ramachawolran G, Saleh FM, Albadrani GM, Sayed AA, Abdel-Daim MM. Front Microbiol. 2023 Jul 11;14:1206872.
• Wnt/β-catenin signaling pathway inhibitors, glycyrrhizic acid, solanine, polyphyllin I, crocin, hypericin, tubeimoside-1, diosmin, and rutin in medicinal plants have better binding affinities and anticancer properties: Molecular docking and ADMET study Egbuna C, Patrick-Iwuanyanwu KC, Onyeike EN, Uche CZ, Ogoke UP, Riaz M, Ibezim EN, Khan J, Adedokun KA, Imodoye SO, Bello IO, Awuchi CG. Food Sci Nutr. 2023 May 4;11(7):4155-4169.
• Insilico generation of novel ligands for the inhibition of SARS-CoV-2 main protease (3CLpro) using deep learning Prabhakaran P, Hebbani AV, Menon SV, Paital B, Murmu S, Kumar S, Singh MK, Sahoo DK, Desai PPD. Front Microbiol. 2023 Jun 23;14:1194794.
• Computer-aided drug design approaches applied to screen natural product’s structural analogs targeting arginase in Leishmania spp Barazorda-Ccahuana HL, Goyzueta-Mamani LD, Candia Puma MA, Simões de Freitas C, de Sousa Vieria Tavares G, Pagliara Lage D, Ferraz Coelho EA, Chávez-Fumagalli MA. F1000Res. 2023 May 24;12:93.
• Synthesis and Molecular Docking Studies of Novel Biheterocyclic Propanamides as Antidiabetic Agents Having Mild Cytotoxicity Abbasi MA, Rubab K, Aziz-Ur-Rehman, Siddiqui SZ, Hassan M, Raza H, Shah SAA, Shahid M, Kloczkowski A. ACS Omega. 2023 Jun 14;8(25):22899-22911.
• Comparative study of the antioxidant and anti-inflammatory effects of the natural coumarins 1,2-benzopyrone, umbelliferone and esculetin: in silico, in vitro and in vivo analyses Leal LE, Moreira ES, Correia BL, Bueno PSA, Comar JF, de Sá-Nakanishi AB, Cuman RKN, Bracht A, Bersani-Amado CA, Bracht L. Naunyn Schmiedebergs Arch Pharmacol. 2023 Jul 3. doi: 10.1007/s00210-023-02606-2.
• Enhanced BCAT1 activity and BCAA metabolism promotes RhoC activity in cancer progression Qian L, Li N, Lu XC, Xu M, Liu Y, Li K, Zhang Y, Hu K, Qi YT, Yao J, Wu YL, Wen W, Huang S, Chen ZJ, Yin M, Lei QY. Nat Metab. 2023 Jun 19. doi: 10.1038/s42255-023-00818-7.
• Integrating Computational Methods in Network Pharmacology and In Silico Screening to Uncover Multi-targeting Phytochemicals against Aberrant Protein Glycosylation in Lung Cancer Grijaldo SJB, Alvarez MRS, Heralde FM 3rd, Nacario RC, Lebrilla CB, Rabajante JF, Completo GC. ACS Omega. 2023 May 30;8(23):20303-20312.
• Protein Modelling and Molecular Docking Analysis of Fasciola hepatica β-Tubulin’s Interaction Sites, with Triclabendazole, Triclabendazole Sulphoxide and Triclabendazole Sulphone Olivares-Ferretti P, Beltrán JF, Salazar LA, Fonseca-Salamanca F. Acta Parasitol. 2023 Jun 18. doi: 10.1007/s11686-023-00692-z.
• Synthesis, antimicrobial and antioxidant activity of triazole, pyrazole containing thiazole derivatives and molecular docking studies on COVID-19 Matta R, Pochampally J, Dhoddi BN, Bhookya S, Bitla S, Akkiraju AG. BMC Chem. 2023 Jun 17;17(1):61.
• Molecular docking appraisal of Dysphania ambrosioides phytochemicals as potential inhibitor of a key triple-negative breast cancer driver gene Anifowose LO, Paimo OK, Adegboyega FN, Ogunyemi OM, Akano RO, Hammad SF, Ghazy MA. In Silico Pharmacol. 2023 Jun 14;11(1):15.
• Bioinformatics and network pharmacology-based study to elucidate the multi-target pharmacological mechanism of the indigenous plants of Medina valley in treating HCV-related hepatocellular carcinoma Alamri MA. Saudi Pharm J. 2023 Jun;31(6):1125-1138.
• Elucidation of novel compounds and epitope-based peptide vaccine design against C30 endopeptidase regions of SARS-CoV-2 using immunoinformatics approaches Marriam S, Afghan MS, Nadeem M, Sajid M, Ahsan M, Basit A, Wajid M, Sabri S, Sajid M, Zafar I, Rashid S, Sehgal SA, Alkhalifah DHM, Hozzein WN, Chen KT, Sharma R. Front Cell Infect Microbiol. 2023 May 24;13:1134802.
• Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach Al Mashud MA, Kumer A, Mukerjee N, Chandro A, Maitra S, Chakma U, Dey A, Akash S, Alexiou A, Khan AA, Alanazi AM, Ghosh A, Chen KT, Sharma R. Front Cell Infect Microbiol. 2023 May 24;13:1188763.
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• Computational and pharmacological investigation of novel 1,5-diaryl-1,4-pentadien-3-one derivatives for analgesic, anti-inflammatory and anticancer potential. Tariq MS, Khan AU, Minhas AM, Filho ER, Din ZU, Khan A. Iran J Basic Med Sci. 2019 Jan;22(1):72-79.
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• Synthesis, enzyme inhibitory kinetics mechanism and computational study of N-(4-methoxyphenethyl)-N-(substituted)-4-methylbenzenesulfonamides as novel therapeutic agents for Alzheimer’s disease. Abbasi MA, Hassan M, Aziz-Ur-Rehman, Siddiqui SZ, Shah SAA, Raza H, Seo SY. PeerJ. 2018 Jun 26;6:e4962.
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• Antibacterial Evaluation and Virtual Screening of New Thiazolyl-Triazole Schiff Bases as Potential DNA-Gyrase Inhibitors. Nastasă C, Vodnar DC, Ionuţ I, Stana A, Benedec D, Tamaian R, Oniga O, Tiperciuc B. Int J Mol Sci. 2018 Jan 11;19(1).
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