10 March 2024>: Database Analysis
Potential of Gut Microbial Metabolites in Treating Osteoporosis and Obesity: A Network Pharmacology and Bioinformatics Approach
Md. Niaj Morshed 1ACEF* , Md. Rezaul Karim 12BE* , Reshmi Akter 1CDE , Safia Iqbal 1DF , Ramya Mathiyalagan 1CDF , Jong Chan Ahn 1BD , Deok Chun Yang 13CF , Joong Hyun Song 4CD , Se Chan Kang 1DFG* , Dong Uk Yang 15BFG*DOI: 10.12659/MSM.942899
Med Sci Monit 2024; 30:e942899
Table 5 Post-molecular dynamic simulation MM-GBSA calculation.
Time (ns) | dG_Bind | Coulomb | Covalent | Hbond | Lipo | Packing | SelfCont | vdW |
---|---|---|---|---|---|---|---|---|
0 ns | −45.7716 | −92.3933 | 9.228841 | −2.89766 | −16.597 | −1.01575 | 0.304158 | −31.9588 |
25 ns | −17.0964 | −78.9431 | 2.78296 | −1.67783 | −1.71518 | −0.43125 | 0.013709 | −17.043 |
50 ns | −21.4499 | −48.2969 | 6.954578 | −1.14296 | −8.08288 | −3.03686 | 0.318268 | −31.0761 |
75 ns | −11.8934 | −62.7008 | 0.563218 | −0.47962 | −0.78716 | −0.12363 | 0.001148 | −7.62631 |
100 ns | −33.9789 | −45.4778 | −7.26771 | −0.43356 | −8.46183 | 0.99575 | 0.452728 | −29.2339 |
125 ns | −3.55287 | −95.64 | 1.048642 | −0.34661 | −0.08136 | −0.05366 | 0.002442 | 2.038604 |
150 ns | −45.9743 | −92.5178 | 2.896906 | −0.41282 | −17.6132 | −1.54605 | 5.39E-05 | −38.0321 |
175 ns | −42.2115 | −66.5237 | 5.828299 | −1.19187 | −14.1773 | −2.85374 | 0.00453 | −30.0766 |
200 ns | −42.4472 | −82.0716 | 0.051462 | −1.15903 | −12.4796 | −3.72475 | 0.965332 | −23.7511 |
225 ns | −54.6454 | −65.1164 | 3.420304 | −2.08588 | −14.092 | −3.84697 | 0.049515 | −32.3568 |
250 ns | −53.8154 | −63.8275 | 5.334625 | −2.5082 | −16.6962 | −2.98358 | 1.158489 | −44.4578 |
Average | −33.8943 | −72.1372 | 2.803829 | −1.30328 | −10.0712 | −1.69277 | 0.297307 | −25.7795 |