Nitidine chloride inhibits the progression of hepatocellular carcinoma by suppressing IGF2BP3 and modulates metabolic pathways in an m6A-dependent manner by Dan-dan Xiong, Zhen-dong Chen, Jian-di Li, Yu-long Deng, Rong-quan He, Zhi-guang Huang, San-qi An, Yi-wu Dang, Gang Chen

“…The target effect of NC on IGF2BP3 was verified through RT-qPCR, WB, molecular docking, molecular dynamics (MD) simulation, surface plasmon resonance (SPR), and CCK8 off-target assays. …”
Get full text

Therapeutic effect of dihydroartemisinin on Alzheimer’s disease model mice with senile macular degeneration by Gao Han, Gong Xuewu, Zhang Meng, Wang Yuejing, Wang Yuchun, Zhang Keshuang, Yao Hongbo

“…Methods Six autophagy related targets were selected for molecular docking with DHA to predict the affinity between DHA and the target. …”
Get full text

Exploring the Mechanism of Canmei Formula in Preventing and Treating Recurrence of Colorectal Adenoma Based on Data Mining and Algorithm Prediction by Xiaoling Fu, Yimin Xu, Xinyue Han, Xiangying Lin, Jingnan Wang, Guanhong Li, Xiaochen Fu, Min Zhang

“…The core targets of CMF in CRA prevention and treatment were identified through topological analysis, and validated using molecular docking and in vitro experiments. Result During the period from October 1 2021 to December 31 2023, a total of 228 participants were included in the study. …”
Get full text

Esters of quinoxaline-7-carboxylate-1,4-di-N-oxide as Trichomonas vaginalis triosephosphate isomerase inhibitors by Palos Isidro, Moo-Puc Rosa, Vique-Sánchez José Luis, Benítez-Cardoza Claudia G., Monge Antonio, Villalobos-Rocha Juan Carlos, Paz-Gonzalez Alma D., Rivera Gildardo

“…Additionally, an in vitro enzyme assay and molecular docking analysis against triosephosphate isomerase of Trichomonas vaginalis to confirm their mechanism of action were performed. …”
Get full text

New Steroid–Alkaloid Bioconjugates as Potential Bioactive Compounds: Synthesis, Spectroscopic and In Silico Study by Hanna Koenig, Karolina Babijczuk, Kamil Ostrowski, Damian Nowak, Tomasz Pospieszny, Beata Jasiewicz

“…These compounds act as cholesterol antagonists, analeptics, antihypercholesterolemic, and respiratory analeptic compounds. The molecular docking results for the 1HWK and 6RZ4 protein domains indicate that the selected bioconjugates exhibit affinities comparable to or lower than those of atorvastatin (−9.6 kcal/mol), the reference ligand in cholesterol-lowering. …”
Get full text

Indirubin-3′-oxime as a dual-action agent: mitigating heat-induced male infertility in Drosophila melanogaster and inhibiting soluble epoxide hydrolase by Nguyen Viet Phong, Hyo-Sung Kim, Yan Zhao, Eunbyul Yeom, Seo Young Yang

“…Enzyme kinetics revealed that I3O acts as a non-competitive inhibitor of sEH with a Ki value of 78.88 µM. Molecular docking showed strong interactions between I3O and key residues in the allosteric regions within the sEH enzyme, with a binding affinity of −9.2 kcal/mol. …”
Get full text

Computer-Aided Analysis of Multiple SARS-CoV-2 Therapeutic Targets: Identification of Potent Molecules from African Medicinal Plants by Franklyn Nonso Iheagwam, Solomon Oladapo Rotimi

“…Sixty-five molecules from the ZINC database subset (AfroDb Natural Products) were virtually screened with some reported repurposed therapeutics against six SARS-CoV-2 and two human targets. Molecular docking, druglikeness, absorption, distribution, metabolism, excretion, and toxicity (ADMET) of the best hits were further simulated. …”
Get full text

Potential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer's disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors... by Fatima Zahra Guerguer, Bouchra Rossafi, Oussama Abchir, Yasir S Raouf, Dhabya Bakhit Albalushi, Abdelouahid Samadi, Samir Chtita

“…An exhaustive in silico analysis was conducted, encompassing docking studies, ADMET analysis, density functional theory (DFT) studies, molecular dynamics simulations, and subsequent MM-GBSA calculations to examine the pharmacological potential of these molecules with the specific targets of interest. …”
Get full text

Microencapsulation, Physicochemical Characterization, and Antioxidant, Antibacterial, and Antiplasmodial Activities of Holothuria atra Microcapsule by Prawesty Diah Utami, Herin Setianingsih, Dewi Ratih Tirto Sari

“…Antiplasmodial bioactivity was assessed through in silico molecular docking. The CHI60 and CHI120 microcapsules exhibited a smaller size and an irregular spherical shape, while the same FTIR profile was observed in CHI90 and CHI120. …”
Get full text

Development Of Ship Archive Information System In XYZ Company With Scrum Methodology by Vika Insanittaqwa, M. Ihsan Alfani Putera, M. Fathurrahman Shidiq

“…XYZ Company, a shipping agency in Balikpapan, handles the management of documents related to ships docking or sailing from the port. Currently, the document management process relies on manual, paper-based procedures, lacking a digital system to integrate all administrative processes. …”
Get full text

Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae. by Jannatul Ferdousy, Tanjin Barketullah Robin, Mst Sanjida Nasrin, Istiak Ahmed, Tawsif Hossain, Md Mehedi Hasan, Mehrab Hassan Soaeb, Md Ahsanul Tamim, Nusrat Jahan Yeasmin, Ummay Habiba, Nadim Ahmed, Nurul Amin Rani, Md Shishir Bhuyian, Suvarna N Vakare, Abu Tayab Moin, Rajesh B Patil, Mohammad Shahadat Hossain

“…In this study, we investigated 35 plant-derived metabolites known for their antifungal properties as potential fungicides against M. oryzae. Using molecular docking, we identified Hecogenin and Cucurbitacin E as strong binders to MAX40 and APIKL2A proteins, which are essential for the fungus's immune evasion and pathogenicity. …”
Get full text

Path Formation Time in the Noise-Limited Fractionated Spacecraft Network with FDMA by Tingting Yan, Shengbo Hu, Jinrong Mo

“…Next, we study the relationship between first docking time and spatial initial distribution and the relationship between first separating time and spatial initial distribution. …”
Get full text

A pharmacoinformatic approach for studying Atractylodes Lancea DC’s anticancer potential and control ROS-mediated apoptosis against prostate cancer cells by Chi-Hoon Ahn, Ji Soo Myong, Kazi Rejvee Ahmed, Md Ataur Rahman, Md. Maharub Hossain Fahim, Min Choi, Muntajin Rahman, Jinwon Choi, Kiryang Kim, Seungjoon Moon, Seungjoon Moon, Mohammed Dalli, Mohammed Dalli, Rony Abdi Syahputra, Sang-Won Shin, Abdel Halim Harrath, Moon Nyeo Park, Bonglee Kim, Hwa-Seung Yoo

“…(ALD), a medicinal herb commonly used in traditional Asian medicine, is highly regarded for its antioxidant, antidiabetic, and anticancer properties. Virtual docking stud-ies have identified Atractylenolide II and III as active components of ALD, demonstrating strong binding potential to inhibit androgen receptor (AR) activity, with docking scores of -8.9 and -9.3, respectively. …”
Get full text

Synthesis and In Vitro AMPK Activation of Cycloalkyl/Alkarylbiguanides with Robust In Vivo Antihyperglycemic Action by Erika Gutierrez-Lara, Carlos Martínez-Conde, Edgar Rosales-Ortega, Juan José Ramírez-Espinosa, Julio C. Rivera-Leyva, David Centurión, Karla Carvajal, Daniel Ortega-Cuellar, Samuel Estrada-Soto, Gabriel Navarrete-Vázquez

“…The results indicated that compounds 4, 5, and 6 showed similar or even better effect compared to metformin. Docking analysis was performed with regulatory subunit γ of AMPK, showing several interactions with nucleotide binding pocket. …”
Get full text

Innovative Bike-Sharing in China: Solving Faulty Bike-Sharing Recycling Problem by Shan Chang, Rui Song, Shiwei He, Guo Qiu

“…In China, based on the mobile Internet technology and global positioning system (GPS), innovative bike-sharing is different from traditional bike-sharing system with docking station, for its flexibility and convenience. …”
Get full text

The potential of Dayak tribal herbal leaves as an anti-breast cancer agent: In silico approach by Kellik Setiawan Volta, Affan Ali Murtadlo Ahmad, Nur Muhammad Ansori Arif, Dhea Kharisma Viol, Dayu Rahma Turista Dora

“…Through in silico approaches, the study investigates the cytotoxic effects and binding affinities of key compounds, such as Scopoletin, Quercetin, and Eleutherol, with breast cancer-related proteins. Molecular docking analysis demonstrated that Quercetin and Eleutherol exhibit high binding affinities (−9 and −8 kcal/mol, respectively) with target proteins, indicating significant potential for inhibiting cancer cell proliferation by targeting proteins like EGFR, JNK, and NUDT5. …”
Get full text

Ezetimibe Anticancer Activity via the p53/Mdm2 Pathway by Charmy Twala, Sibusiso Malindisa, Chamone Munnik, Selisha Sooklal, Monde Ntwasa

“…Methods and Results: Our in silico studies indicate that Ezetimibe binds to the Tp53 binding domain in Mdm2, forming a more thermodynamically stable complex than nutlin3a. Furthermore, a docking study of the newly developed inhibitors—RG7388 and RG7112—was conducted. …”
Get full text

Orphan G protein-coupled receptor GPRC5B controls macrophage function by facilitating prostaglandin E receptor 2 signaling by Jeonghyeon Kwon, Haruya Kawase, Kenny Mattonet, Stefan Guenther, Lisa Hahnefeld, Jamal Shamsara, Jan Heering, Michael Kurz, Sina Kirchhofer, Cornelius Krasel, Michaela Ulrich, Margherita Persechino, Sripriya Murthy, Cesare Orlandi, Christian D. Sadik, Gerd Geisslinger, Moritz Bünemann, Peter Kolb, Stefan Offermanns, Nina Wettschureck

“…Using in silico modelling and docking, we identify residues potentially mediating GPRC5B/EP2 dimerization and show that their mutation results in loss of GPRC5B-mediated facilitation of EP2 signaling. …”
Get full text

New Benzoxazole Derivatives as Antiprotozoal Agents: In Silico Studies, Synthesis, and Biological Evaluation by Mohamed A. Abdelgawad, Mohammad M. Al-Sanea, Mohamed A. Zaki, Enas I. A. Mohamed, Shabana I. Khan, Babu L. Tekwani, Amar G Chittiboyina, Ikhlas A Khan, Tarfah Al-Warhi, Nada Aljaeed, Ohoud J. Alotaibi, Abdulsalam A. M. Alkhaldi, Heba A. H. Elshemy

“…Moreover, chloroacetyl functionalization of benzoxazolyl aniline serves as a good early goal for constructing and synthesizing new antimicrobial and antiprotozoal agents. The molecular docking study rationalizes the relative inhibitory activity of compound 5a as an antimalarial agent with the deregulation of PfPNP activity which has emerged as a major mechanism of these targets.…”
Get full text

Machine Learning-Assisted Drug Repurposing Framework for Discovery of Aurora Kinase B Inhibitors by George Nicolae Daniel Ion, George Mihai Nitulescu, Dragos Paul Mihai

“…<b>Methods:</b> This study introduces a machine learning-assisted drug repurposing framework integrating quantitative structure-activity relationship (QSAR) modeling, molecular fingerprints-based classification, molecular docking, and molecular dynamics (MD) simulations. …”
Get full text