3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1 by Jahan B. Ghasemi, Valentin Davoudian

“…This model gives a remarkably high r2pred(0.66) for a test set of 10 compounds. Docking studies were performed to investigate the mode of interaction between β-carboline derivatives and the active site of the most probable anticancer receptor, polo-like kinase protein.…”
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Evaluation of fluorinated phospholipid analogs: A study on ADMET profiles, molecular docking and dynamics simulation in anticancer therapy by Saqib Ishaq, Obaid Habib, Abdul Aziz, Raheel Tahir, Hira Mushtaq, Said Hassan, Sarah Sarwar, Mohammad S. Mubarak, Ajaz Ahmad, Amin Ullah

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Anti-atherosclerosis potential activity from Alphitobius diaperinus: a molecular docking study on NLRP3 receptor by Firdaus Hasibuan, Erfan Andrianto Aritonang

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Synthesis, antimicrobial evaluation, ADMET prediction, molecular docking and dynamics studies of pyridine and thiophene moiety-containing chalcones by Fahmida Akhter, Sumita Saznin Marufa, S. M. Anyet Ullah Shohag, Hiroshi Nishino, Mohammad Sayed Alam, Md. Aminul Haque, Mohammad Mostafizur Rahman

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Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation by Chandrabhan Seniya, Ghulam Jilani Khan, Kuldeep Uchadia

“…Molecular dynamics simulations have also been carried out to check stability of binding complex in water for 1000 ps. Our molecular docking and simulation have predicted high binding affinity of secondary metabolite (C28H34N2O6) to AChE. …”
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Identification of natural phytochemicals as AKT2 inhibitors using molecular docking and dynamics simulations as potential cancer therapeutics by Jibon Kumar Paul, Mahir Azmal, Md Naimul Haque Shohan, Mohua Mrinmoy, ANM Shah Newaz Been Haque, Omar Faruk Talukder, Ajit Ghosh

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Synthesis, X-Ray Crystal Structures, Biological Evaluation, and Molecular Docking Studies of a Series of Barbiturate Derivatives by Assem Barakat, Hazem A. Ghabbour, Abdullah Mohammed Al-Majid, Qurat-ul-ain, Rehan Imad, Kulsoom Javaid, Nimra Naveed Shaikh, Sammer Yousuf, M. Iqbal Choudhary, Abdul Wadood

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Clove and Thyme Essential Oils: From Molecular Docking to Food ApplicationA Study of Their Preservative Properties in Buttermilk by Mohamed Raafat Atteya, Ramy M Romeilah, Khaled M. A. Ramadan, Hossam S. El-Beltagi, Ahmed Maher Gaber, Sallah A. Al Hashedi, Nada Ali AboZaid, Mohamed A. A. Mahmoud, Rania Youssef, Rasha A. Mohamed, Eslam S.A. Bendary

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Exploring the interactions of rapamycin with target receptors in A549 cancer cells: insights from molecular docking analysis by Sanjeev K. Ganesh, C. Subathra Devi

“…Hence, to uncover the exact potential of rapamycin in cancer therapy, a series of cell culture and in silico studies were conducted to identify other receptors capable of binding to rapamycin. Through molecular docking and simulations, it was found that the receptors EGFR, FKBP12, MET, FGFR, ROS1 and ALK were capable of binding with rapamycin. …”
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Hemoglobin-Derived Antioxidant Peptides from Beef Cattle in Ningxia: Identification Based on Computerized Screening and Molecular Docking by XU Feiran, WANG Yu, WANG Xiaojing, CUI Wei, WANG Yongkun, ZHOU Hui, WANG Zhaoming, CAI Kezhou, ZHANG Bao, XU Baocai

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Stereospecific α-glucosidase inhibition, kinetics, and molecular docking studies on isolated diastereomeric alkaloids from Uncaria longiflora by Nurul Aina Suzlin Sulaiman, Muhammad Farhan Syakir Nor Azman, Mohd Fadhlizil Fasihi Mohd Aluwi, Zainul Amiruddin Zakaria, Mohammad Jemain Mohammad Ridhwana, Fatimah Salim

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Engineering of Dihydroxy Biphenyl Dioxygenase Enzyme to Improve Its Performance In Removing PCBs: A Molecular Docking Study by Susan Yazdankhah, Alireza Zakeri, Saeed Khalili, Abolfazl Jahangiri, ZahraalSadat Hashemi, Alireza Heidari

“…Results: By molecular docking with PYRX software between the wild enzyme and the substrate, the binding energy -6.2 Kcalmol-1and for the candidates of mutations resulting from the alignment, Phenylalanine 201 to Threonine (6. 9 Kcalmol-1) and Threonine 280 to serine (6. 8 Kcalmol-1) Calculated. …”
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RATIONAL DRUG DESIGN OF POTENT V600E-BRAF KINASE INHIBITORS THROUGH MOLECULAR DOCKING SIMULATION by Bello Abdullahi Umar, Adamu Uzairu, Gideion Adamu Shallangwa, Sani Uba

“…The molecular docking simulation result of this research shows that QAP6 (?…”
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Molecular Docking Appraisal of Phytochemicals as Potential Inhibitors of PI3K/Akt Pathway for Breast Cancer Treatment by Magdalene Eno Effiong, Mercy Bella-Omunagbe, Israel Sunmola Afolabi, Shalom Nwodo Chinedu

“…Method: Model optimization was carried out on PI3K, PTEN, mTOR, Akt, PDK1, FoxO1, GSK-3, MDM2, H-Ras, and BAD proteins in the PI3K/Akt/mTOR pathway and molecular docking of compounds/control inhibitors in the binding pocket were simulated AutoDock Vina in PyRx. …”
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Anti-Inflammatory Potentials of β-Ketoester Derivatives of N-Ary Succinimides: In Vitro, In Vivo, and Molecular Docking Studies by Yahya S. Alqahtani, Muhammad Saeed Jan, Mater H. Mahnashi, Bandar A. Alyami, Ali O. Alqarni, Umer Rashid, Fawad Mahmood, Muhammad Tariq, Abdul Sadiq

“…Binding orientations and energy values computed via docking simulations support the results of the experimental in vitro evaluation.…”
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Identifying natural inhibitors against FUS protein in dementia through machine learning, molecular docking, and dynamics simulation by Darwin Li

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Discovery of Anti-inflammatory Peptides from Channa argus Using Virtual Screening, Molecular Docking, and Cell Model by XIANG Huan, LU Meiming, CHEN Shengjun, HUANG Hui, HU Xiao, ZHAO Yongqiang, WEI Ya

Subjects: “…channa argus; anti-inflammatory peptides; virtual screening; molecular docking; cell model…”
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Docking Studies, Synthesis, Characterization and Evaluation of Their Antioxidant and Cytotoxic Activities of Some Novel Isoxazole-Substituted 9-Anilinoacridine Derivatives by R. Kalirajan, M. H. Mohammed Rafick, S. Sankar, S. Jubie

“…The cytotoxic activity of the compounds was also studied in HEp-2 cell line. The docking studies of the synthesized compounds were performed towards the key nucleoside dsDNA by using AutoDock vina 4.0 programme. …”
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Failure Mechanism and Stability Control of Surrounding Rock of Docking Roadway under Multiple Dynamic Pressures in Extrathick Coal Seam by Xiangye Wu, Shuai Wang, Chen Tian, Changxing Ji, Jingya Wang

“…Under the geological environment of No. 16 extrathick coal seam in the Laoshidan coal mine and taking the working face 031604 as the research background, the reasonable docking position selection of the withdrawal roadway and the docking roadway in the middle mining period and the surrounding rock stability control problems of the withdrawal roadway and the docking roadway during the final mining period were studied by using the methods of field theoretical analysis, numerical simulation, and field measurement. …”
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Investigating the mechanisms of ginkgetin-mediated reversal of cisplatin resistance in cervical cancer through network pharmacology and molecular docking approaches by Fei Wang, Yufang Bai, Liehong Wang

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