Linking machine learning and biophysical structural features in drug discovery by Armin Ahmadi, Shivangi Gupta, Vineetha Menon, Jerome Baudry

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Telomerase inhibiting phytochemicals derived from Blumea eriantha for cancer treatment: A comprehensive computational analysis by Rahil Ummar Faruk Abbu, Shaik Mohammad Abdul Fayaz, Divyashree M S, Raghu Chandrashekhar H, Prasanna Kumar Reddy Gayam, Archana Mahadev Rao

Subjects: “…Molecular docking…”
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In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives by Damião Sampaio de Sousa, Anthony Barbosa Belarmino, Victor Moreira de Oliveira, Francisco Rogênio da Silva Mendes, Emmanuel Silva Marinho, Gabrielle Silva Marinho

Subjects: “…Rotenoids. Molecular docking. In silico.…”
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QSAR modelling and docking analysis of some thiazole analogues as alfa-glucosidase inhibitors by Muhammad Tukur Ibrahim, Adamu Uzairu, Gideon Adamu Shallangwa, Sani Uba

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Naringenin inhibits lipid accumulation by activating the AMPK pathway in vivo and vitro by Xiaoyu Cai, Songxue Wang, Huali Wang, Suwen Liu, Guishan Liu, Huibin Chen, Ji Kang, Hao Wang

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Curcumin: Synthesis optimization and in silico interaction with cyclin dependent kinase by Ahmed Mahmood, Abdul Qadir Muhammad, Imtiaz Shafiq Muhammad, Muddassar Muhammad, Hameed Abdul, Nadeem Arshad Muhammad, Asiri Abdullah M.

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Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-CoV-2 by López-Orozco Wendolyne, Mendoza-Huizar Humberto Luis, Álvarez-Romero Giaan Arturo, Torres-Valencia Jesús Martín, Sanchez-Zavala Maricruz

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Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule by Ümit Yıldıko, Veysel Tahiroğlu, Mehmet Bağlan, Kenan Gören

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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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Prediction of ADMET profile and anti-inflammatory potential of chamuangone by Sompot Jantarawong, Puripat Wathanaphanit, Pharkphoom Panichayupakaranant, Yutthana Pengjam

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Investigation of catechin’s anti-inflammatory activity: A bioinformatics and molecular docking study by Nisa Yulianti Suprahman, Bulan Rosita Sari, Riri Fauziyya, Fatimah

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In silico and in vitro evaluation of potential agonistic and antagonistic estrogenic and androgenic activities of pure cyanotoxins, microcystin-LR and cylindrospermopsin by Antonio Casas-Rodríguez, Antonio Cascajosa-Lira, María Puerto, Ana María Cameán, Angeles Jos

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The Effects of Polyphenols on Texture and Flavor of Egg Yolk: A Molecular Docking Study by Tingting Tang, Ruyi Zhang, Cuihua Chang, Junhua Li, Luping Gu, Yanjun Yang, Yujie Su

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Deciphering the potential of plant metabolites as insecticides against melon fly (Zeugodacus cucurbitae): Exposing control alternatives to assure food security by Zinat Jahan Chowdhury, Anik Banik, Tanjin Barketullah Robin, Mohammed Rashed Chowdhury

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Effect of Acetyl tributyl citrate on bone metabolism based on network toxicology and molecular docking technology by Xuan Lin, Kun Lin, Yue Lai, Qingping Peng, Miao Xu, Yiting Xu, Jialin Yang, Huan Liu, Jianlin Shen

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Molecular Docking Study of Caffeic Acid as Acetylcholinesterase Inhibitor by Stephanus Satria Wira Waskitha, Enade Perdana Istyastono, Florentinus Dika Octa Riswanto

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Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb by K. KrishnaKumar, M. Jenifer, T.J. Nandhini, M. Sridharan, G. Sabarinathan, Pallavi M. Shanthappa

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In-Silico Evaluation of Binding Interaction and ADME Properties of Novel Pyrazoline and Pyrimidine Derivatives Targeting Cyclooxygenase-2 Enzyme by Sarmad Abbas Fadhil, Karima Fadhil Ali, Wesen Adel Mehde

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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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Novel tetracycline hybrids: synthesis, characterization, docking studies and in-vitro evaluation of antibacterial activity by Mansi Shah, Bhanubhai Suhagia, Sunita Goswami, Sneha Sagar, Arpit Patwari

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